A0A077YZ60_TRITR Loading...

Neurogenic locus Notch protein

AlphaFold DB , UniProt , Accession A0A077YZ60, Species TRITR (Trichuris trichiura, Whipworm), Gene n/a, Length 688 aa.

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Site Residue pLDDT pLDDT confidence pLDDT10 pLDDT10 confidence SASA SASA [Ų] SASA10 SASA10 [Ų] RSA RSA unformatted RSA10 RSA10 unformatted Surface Surface10 (not used) Disorder (not used) Disorder Sec. str. Secondary structure Isomer Phi (φ) Psi (ψ) Omega (ω) Chi 1 (χ1) Chi 2 (χ2) Chi 3 (χ3) Chi 4 (χ4) Chi 5 (χ5) Tau (τ) Contacts (colored by PAE) Contact details
1M68.4Low57.3Low64 Ų6485.6 Ų85.632%0.31544%0.444SS..  0138.70-176.1-174.290.100108.5Y16 V18 L23 I41M1-Y16 HydrophobicContact CE-CD2 3.79Å; M1-Y16 HydrophobicContact CE-CG 4.08Å; M1-Y16 PolarHBondContact N-O 3.42Å; M1-Y16 PolarHBondContact O-N 3.34Å; M1-V18 HydrophobicContact CB-CG2 3.72Å; M1-L23 HydrophobicContact CE-CD1 3.63Å; M1-L23 HydrophobicContact CE-CD2 3.96Å; M1-L23 HydrophobicContact CE-CG 4.36Å; M1-L23 HydrophobicContact SD-CD1 4.12Å; M1-L23 HydrophobicContact SD-CD2 3.85Å; M1-I41 HydrophobicContact CG-CD1 4.44Å; M1-I41 HydrophobicContact SD-CD1 3.61Å
2H70.4Confident56.8Low121 Ų12183.7 Ų83.756%0.5644%0.435SS*.EExtended strand (participates in β ladder)trans-109.6128.5173-62.5-174.8000108M13H2-M13 HydrophobicContact CB-CB 4.4Å; H2-M13 HydrophobicContact CB-CG 4.47Å; H2-M13 HydrophobicContact CB-SD 3.94Å; H2-M13 PolarHBondContact ND1-SD 3.06Å; H2-M13 VanDerWaalsContact ND1-SD 3.39Å
3L65.3Low56.7Low21 Ų2182.8 Ų82.811%0.1143%0.429CS..EExtended strand (participates in β ladder)trans-105.8128173.2-168.674.9000108.8M13 I14 Y16 I32 V56 L58L3-M13 CarbonylContact O-C 3.58Å; L3-M13 WeakPolarHBondContact O-CA 3.4Å; L3-I14 HydrophobicContact CB-CB 4.39Å; L3-I14 PolarHBondContact N-O 3.18Å; L3-I14 PolarHBondContact O-N 2.78Å; L3-Y16 HydrophobicContact CB-CD2 4.13Å; L3-Y16 HydrophobicContact CB-CE2 3.92Å; L3-Y16 HydrophobicContact CD2-CE2 4.06Å; L3-I32 HydrophobicContact CD2-CD1 3.74Å; L3-V56 HydrophobicContact CD1-CB 4.25Å; L3-V56 HydrophobicContact CD1-CG2 4.46Å; L3-L58 HydrophobicContact CD2-CD1 4.37Å; L3-L58 HydrophobicContact CD2-CD2 4.47Å
4Q60Low57.1Low92 Ų9279.8 Ų79.843%0.4341%0.413SS..  trans-122.4142.2174.1-171.2178.319.400108.3A6 K9 Q10Q4-A6 PolarHBondContact O-N 3.07Å; Q4-K9 PolarHBondContact NE2-O 3.48Å; Q4-Q10 WeakPolarHBondContact CG-O 3.28Å
5H61.6Low57.6Low92 Ų9283.9 Ų83.943%0.42642%0.421SS..  trans-66.6118.7173.1-171.6-90.1000109.7V7 T8 K9H5-V7 VanDerWaalsContact C-N 3.31Å; H5-V7 PolarHBondContact ND1-N 3.49Å; H5-V7 PolarHBondContact O-N 3.08Å; H5-T8 WeakPolarHBondContact CB-OG1 3.13Å; H5-T8 VanDerWaalsContact CG-OG1 3.29Å; H5-T8 PolarHBondContact ND1-N 2.73Å; H5-T8 PolarHBondContact ND1-OG1 2.91Å; H5-K9 WeakPolarHBondContact O-CA 3.09Å; H5-K9 PolarHBondContact O-N 2.88Å
6A57.2Low58.4Low60 Ų6079.1 Ų79.150%0.49640%0.396SS..THydrogen-bonded Turntrans-65.8-30-169.500000114.3Q4 L55Q4-A6 PolarHBondContact O-N 3.07Å; A6-L55 HydrophobicContact CB-CD1 3.61Å
7V51.3Low59.4Low128 Ų12883.2 Ų83.278%0.77641%0.406SS*.THydrogen-bonded Turntrans-91.6-59.7-174-177.10000111.3H5 K9H5-V7 VanDerWaalsContact C-N 3.31Å; H5-V7 PolarHBondContact ND1-N 3.49Å; H5-V7 PolarHBondContact O-N 3.08Å; V7-K9 PolarHBondContact O-N 2.04Å
8T56.3Low59.9Low74 Ų7481.4 Ų81.445%0.45440%0.401SS..THydrogen-bonded Turntrans-68.7-17.2176.563.30000114.1H5 Q10H5-T8 WeakPolarHBondContact CB-OG1 3.13Å; H5-T8 VanDerWaalsContact CG-OG1 3.29Å; H5-T8 PolarHBondContact ND1-N 2.73Å; H5-T8 PolarHBondContact ND1-OG1 2.91Å; T8-Q10 PolarHBondContact O-N 3.44Å; T8-Q10 PolarHBondContact OG1-N 3.43Å
9K49.1Very low60.1Low116 Ų11679.3 Ų79.350%0.50439%0.393SS..  trans48.622.1-168.6-63.9-178.5-177.4171.40113.6Q4 H5 V7 E11Q4-K9 PolarHBondContact NE2-O 3.48Å; H5-K9 WeakPolarHBondContact O-CA 3.09Å; H5-K9 PolarHBondContact O-N 2.88Å; V7-K9 PolarHBondContact O-N 2.04Å; K9-E11 PolarHBondContact O-N 3.07Å
10Q46.7Very low60.3Low137 Ų13782.1 Ų82.164%0.6441%0.41SS*.  trans-52.8139.8-179.6-98.8-174.9-13.400110.2Q4 T8Q4-Q10 WeakPolarHBondContact CG-O 3.28Å; T8-Q10 PolarHBondContact O-N 3.44Å; T8-Q10 PolarHBondContact OG1-N 3.43Å
11E44.2Very low60.3Low37 Ų3786.9 Ų86.917%0.17343%0.428CS..SBendtrans-89.9-20.3-150.6-162.7-155.1-14.500113.9K9 M13 H101 G104 A105K9-E11 PolarHBondContact O-N 3.07Å; E11-M13 PolarHBondContact O-N 3.1Å; E11-H101 VanDerWaalsContact C-CE1 3.47Å; E11-H101 VanDerWaalsContact C-CG 3.4Å; E11-H101 VanDerWaalsContact C-ND1 3.31Å; E11-H101 HydrophobicContact CB-CB 3.91Å; E11-H101 HydrophobicContact CG-CB 4.36Å; E11-H101 WeakPolarHBondContact CG-ND1 3.31Å; E11-H101 PolarHBondContact O-CE1 3.47Å; E11-H101 PolarHBondContact O-ND1 3.14Å; E11-H101 VanDerWaalsContact O-ND1 3.12Å; E11-H101 PolarHBondContact O-NE2 3.49Å; E11-H101 WeakPolarHBondContact OE1-CA 3.17Å; E11-H101 WeakPolarHBondContact OE1-CB 3.38Å; E11-H101 IonicContact OE1-CG 2.79Å; E11-H101 IonicContact OE1-ND1 2.72Å; E11-H101 PolarHBondContact OE1-ND1 2.89Å; E11-H101 IonicContact OE2-CE1 3.79Å; E11-H101 IonicContact OE2-CG 3.94Å; E11-H101 IonicContact OE2-ND1 3.1Å; E11-H101 PolarHBondContact OE2-ND1 3.05Å; E11-G104 WeakPolarHBondContact OE1-CA 3.2Å; E11-G104 PolarHBondContact OE1-N 2.97Å; E11-G104 VanDerWaalsContact OE1-N 3.12Å; E11-A105 HydrophobicContact CB-CB 4.5Å; E11-A105 HydrophobicContact CG-CB 3.63Å; E11-A105 VanDerWaalsContact CG-N 3.29Å; E11-A105 PolarHBondContact OE1-N 2.74Å; E11-A105 WeakPolarHBondContact OE2-CA 3.48Å; E11-A105 PolarHBondContact OE2-N 2.75Å
12D50.9Low60Low62 Ų6288.4 Ų88.433%0.33243%0.433SS..  trans-51.185.5161.7-83.1-68.4000109.7I14 Y29 H101D12-I14 PolarHBondContact O-N 3.36Å; D12-Y29 PolarHBondContact OD1-OH 2.07Å; D12-Y29 VanDerWaalsContact OD1-OH 3.1Å; D12-H101 WeakPolarHBondContact CA-CD2 3.02Å; D12-H101 VanDerWaalsContact CG-CD2 3.47Å; D12-H101 PolarHBondContact N-CD2 3.06Å; D12-H101 VanDerWaalsContact N-CG 3.31Å; D12-H101 IonicContact OD1-CD2 3.67Å; D12-H101 PolarHBondContact OD1-CD2 2.86Å; D12-H101 IonicContact OD1-CG 2.78Å
13M56.3Low59.7Low73 Ų7382.8 Ų82.836%0.3641%0.407SS..  trans-69.3104.9167.7-78.7-170.5-69.900105.4H2 L3 E11 R15H2-M13 HydrophobicContact CB-CB 4.4Å; H2-M13 HydrophobicContact CB-CG 4.47Å; H2-M13 HydrophobicContact CB-SD 3.94Å; H2-M13 PolarHBondContact ND1-SD 3.06Å; H2-M13 VanDerWaalsContact ND1-SD 3.39Å; L3-M13 CarbonylContact O-C 3.58Å; L3-M13 WeakPolarHBondContact O-CA 3.4Å; E11-M13 PolarHBondContact O-N 3.1Å; M13-R15 PolarHBondContact O-N 3Å
14I61.8Low59.9Low40 Ų4084.6 Ų84.621%0.20542%0.415CS..EExtended strand (participates in β ladder)trans-67.1109.2171.7-51.5175.8000106L3 D12 Y16 P25 Y29L3-I14 HydrophobicContact CB-CB 4.39Å; L3-I14 PolarHBondContact N-O 3.18Å; L3-I14 PolarHBondContact O-N 2.78Å; D12-I14 PolarHBondContact O-N 3.36Å; I14-Y16 HydrophobicContact CB-CD2 4.33Å; I14-Y16 HydrophobicContact CB-CE2 3.68Å; I14-Y16 HydrophobicContact CG2-CD2 3.93Å; I14-Y16 HydrophobicContact CG2-CE1 4.39Å; I14-Y16 HydrophobicContact CG2-CE2 3.24Å; I14-Y16 VanDerWaalsContact CG2-CZ 3.49Å; I14-Y16 WeakPolarHBondContact O-CD2 3.47Å; I14-Y16 PolarHBondContact O-N 2.89Å; I14-P25 HydrophobicContact CG2-CB 4.31Å; I14-Y29 HydrophobicContact CD1-CD1 4.05Å; I14-Y29 HydrophobicContact CD1-CG 4.48Å; I14-Y29 HydrophobicContact CG1-CD1 3.92Å; I14-Y29 HydrophobicContact CG1-CE1 4.04Å; I14-Y29 HydrophobicContact CG1-CG 4.3Å; I14-Y29 HydrophobicContact CG2-CD1 4.33Å; I14-Y29 HydrophobicContact CG2-CD2 3.92Å; I14-Y29 HydrophobicContact CG2-CE2 4.48Å; I14-Y29 HydrophobicContact CG2-CG 3.84Å
15R64.6Low60.4Low141 Ų14181.4 Ų81.453%0.53240%0.402SS..EExtended strand (participates in β ladder)trans-82.8117.9179.5-72.3177.3-70.6179-2.7107.9M13 I26M13-R15 PolarHBondContact O-N 3Å; R15-I26 HydrophobicContact CB-CB 4.3Å; R15-I26 HydrophobicContact CB-CD1 4.4Å; R15-I26 WeakPolarHBondContact O-CB 3.39Å; R15-I26 PolarHBondContact O-N 3.49Å
16Y70.9Confident60.5Low7 Ų781 Ų813%0.02740%0.402CS..EExtended strand (participates in β ladder)trans-104.1130.9174.1-72.2-87.8000110.5M1 L3 I14 L23 E24 P25 T30 I32M1-Y16 HydrophobicContact CE-CD2 3.79Å; M1-Y16 HydrophobicContact CE-CG 4.08Å; M1-Y16 PolarHBondContact N-O 3.42Å; M1-Y16 PolarHBondContact O-N 3.34Å; L3-Y16 HydrophobicContact CB-CD2 4.13Å; L3-Y16 HydrophobicContact CB-CE2 3.92Å; L3-Y16 HydrophobicContact CD2-CE2 4.06Å; I14-Y16 HydrophobicContact CB-CD2 4.33Å; I14-Y16 HydrophobicContact CB-CE2 3.68Å; I14-Y16 HydrophobicContact CG2-CD2 3.93Å; I14-Y16 HydrophobicContact CG2-CE1 4.39Å; I14-Y16 HydrophobicContact CG2-CE2 3.24Å; I14-Y16 VanDerWaalsContact CG2-CZ 3.49Å; I14-Y16 WeakPolarHBondContact O-CD2 3.47Å; I14-Y16 PolarHBondContact O-N 2.89Å; Y16-L23 HydrophobicContact CD1-CB 3.66Å; Y16-L23 HydrophobicContact CE1-CB 4.36Å; Y16-L23 HydrophobicContact CG-CB 4.13Å; Y16-E24 CarbonylContact C-O 3.6Å; Y16-E24 VanDerWaalsContact CA-O 3.26Å; Y16-E24 WeakPolarHBondContact CA-O 3.02Å; Y16-P25 HydrophobicContact CD1-CB 4.18Å; Y16-P25 HydrophobicContact CE1-CB 3.73Å; Y16-P25 HydrophobicContact CE1-CG 4.22Å; Y16-T30 PolarHBondContact OH-O 2.82Å; Y16-I32 HydrophobicContact CE1-CB 4.37Å; Y16-I32 HydrophobicContact CE1-CD1 4.35Å; Y16-I32 HydrophobicContact CE1-CG1 4.31Å; Y16-I32 HydrophobicContact CE2-CD1 4.07Å; Y16-I32 WeakPolarHBondContact OH-CD1 3.44Å; Y16-I32 WeakPolarHBondContact OH-CG1 3.34Å
17R75.8Confident61.1Low149 Ų14980.4 Ų80.456%0.56240%0.402SS*.EExtended strand (participates in β ladder)trans-74.3125.8159.5-176.6-179-68.8165.8-3.3107.8T19 E24 I26R17-T19 HydrophobicContact CG-CG2 4.37Å; R17-E24 HydrophobicContact CB-CB 4.38Å; R17-E24 PolarHBondContact N-O 2.04Å; R17-E24 IonicContact NH1-OE2 3.68Å; R17-E24 PolarHBondContact O-N 3.39Å; R17-I26 HydrophobicContact CB-CD1 4.34Å; R17-I26 HydrophobicContact CB-CG1 4.46Å
18V67.6Low61.3Low51 Ų5182.9 Ų82.931%0.30941%0.411SS..EExtended strand (participates in β ladder)trans-87.4124.9175-177.30000107.6M1 L23 L38M1-V18 HydrophobicContact CB-CG2 3.72Å; V18-L23 HydrophobicContact CG2-CD2 3.9Å; V18-L38 HydrophobicContact CG1-CD2 3.6Å
19T64.4Low61.6Low41 Ų4183.2 Ų83.225%0.25240%0.404SS..EExtended strand (participates in β ladder)trans-122.5164.1170.765.40000108.6R17 K21 K22R17-T19 HydrophobicContact CG-CG2 4.37Å; T19-K21 PolarHBondContact O-N 3.12Å; T19-K22 PolarHBondContact N-O 3.09Å; T19-K22 PolarHBondContact O-N 2.86Å; T19-K22 WeakPolarHBondContact OG1-CG 3.35Å; T19-K22 PolarHBondContact OG1-N 2.9Å; T19-K22 PolarHBondContact OG1-O 3.09Å
20D62.7Low61.9Low136 Ų13683.7 Ų83.773%0.72742%0.417SS*.THydrogen-bonded Turntrans-51.5-25-177-63.4-17.4000114.6
21K61.4Low62.1Low182 Ų18281.7 Ų81.779%0.79141%0.414SS*.THydrogen-bonded Turntrans-124.2-11.5-174.2-61.1-172.5-179.8-177.30115.8T19T19-K21 PolarHBondContact O-N 3.12Å
22K62.4Low62.6Low96 Ų9681.8 Ų81.842%0.41742%0.415SS..EExtended strand (participates in β ladder)trans-159.2160.1-172.959.7177.4179.7167.10113.7T19 E24T19-K22 PolarHBondContact N-O 3.09Å; T19-K22 PolarHBondContact O-N 2.86Å; T19-K22 WeakPolarHBondContact OG1-CG 3.35Å; T19-K22 PolarHBondContact OG1-N 2.9Å; T19-K22 PolarHBondContact OG1-O 3.09Å; K22-E24 HydrophobicContact CD-CG 4.05Å; K22-E24 WeakPolarHBondContact CE-OE1 3.18Å; K22-E24 HydrophobicContact CG-CG 4.24Å; K22-E24 IonicContact NZ-OE1 3.98Å; K22-E24 PolarHBondContact NZ-OE1 3.39Å
23L63.6Low62.5Low4 Ų488 Ų882%0.02144%0.44CS..EExtended strand (participates in β ladder)trans-100.4112.7169.7-64.6169000108.5M1 Y16 V18 L38M1-L23 HydrophobicContact CE-CD1 3.63Å; M1-L23 HydrophobicContact CE-CD2 3.96Å; M1-L23 HydrophobicContact CE-CG 4.36Å; M1-L23 HydrophobicContact SD-CD1 4.12Å; M1-L23 HydrophobicContact SD-CD2 3.85Å; Y16-L23 HydrophobicContact CD1-CB 3.66Å; Y16-L23 HydrophobicContact CE1-CB 4.36Å; Y16-L23 HydrophobicContact CG-CB 4.13Å; V18-L23 HydrophobicContact CG2-CD2 3.9Å; L23-L38 HydrophobicContact CD2-CD2 3.89Å; L23-L38 HydrophobicContact CG-CD2 4.26Å
24E68.9Low62.6Low59 Ų5987.5 Ų87.528%0.27644%0.438SS..EExtended strand (participates in β ladder)trans-96.9122.6176.7-63.9-177.415300110.3Y16 R17 K22Y16-E24 CarbonylContact C-O 3.6Å; Y16-E24 VanDerWaalsContact CA-O 3.26Å; Y16-E24 WeakPolarHBondContact CA-O 3.02Å; R17-E24 HydrophobicContact CB-CB 4.38Å; R17-E24 PolarHBondContact N-O 2.04Å; R17-E24 IonicContact NH1-OE2 3.68Å; R17-E24 PolarHBondContact O-N 3.39Å; K22-E24 HydrophobicContact CD-CG 4.05Å; K22-E24 WeakPolarHBondContact CE-OE1 3.18Å; K22-E24 HydrophobicContact CG-CG 4.24Å; K22-E24 IonicContact NZ-OE1 3.98Å; K22-E24 PolarHBondContact NZ-OE1 3.39Å
25P70.9Confident61.9Low24 Ų2492.9 Ų92.916%0.15646%0.457CS..EExtended strand (participates in β ladder)trans-68.6140.5175.527.4-31.3000110.8I14 Y16 Y29 V31I14-P25 HydrophobicContact CG2-CB 4.31Å; Y16-P25 HydrophobicContact CD1-CB 4.18Å; Y16-P25 HydrophobicContact CE1-CB 3.73Å; Y16-P25 HydrophobicContact CE1-CG 4.22Å; P25-Y29 WeakPolarHBondContact CG-O 3Å; P25-V31 HydrophobicContact CG-CG2 4.06Å
26I64.1Low61.6Low83 Ų8390.5 Ų90.543%0.42646%0.459SS..SBendtrans-9992.4172.8-56.3174.4000107.2R15 R17R15-I26 HydrophobicContact CB-CB 4.3Å; R15-I26 HydrophobicContact CB-CD1 4.4Å; R15-I26 WeakPolarHBondContact O-CB 3.39Å; R15-I26 PolarHBondContact O-N 3.49Å; R17-I26 HydrophobicContact CB-CD1 4.34Å; R17-I26 HydrophobicContact CB-CG1 4.46Å
27G68.7Low61Low49 Ų4991.2 Ų91.251%0.50546%0.463SS..SBendtrans137.7-174.3-17700000112.5Y29G27-Y29 PolarHBondContact O-N 3.3Å
28N56.5Low60Low180 Ų18084.3 Ų84.396%0.96344%0.438SS*.SBendtrans-80.858.5174.9-83-5.7000111.5
29Y62.8Low59.6Low80 Ų8086.7 Ų86.731%0.31445%0.445SS..  trans-115.2155.9175.4-52.7-85000110.6D12 I14 P25 G27D12-Y29 PolarHBondContact OD1-OH 2.07Å; D12-Y29 VanDerWaalsContact OD1-OH 3.1Å; I14-Y29 HydrophobicContact CD1-CD1 4.05Å; I14-Y29 HydrophobicContact CD1-CG 4.48Å; I14-Y29 HydrophobicContact CG1-CD1 3.92Å; I14-Y29 HydrophobicContact CG1-CE1 4.04Å; I14-Y29 HydrophobicContact CG1-CG 4.3Å; I14-Y29 HydrophobicContact CG2-CD1 4.33Å; I14-Y29 HydrophobicContact CG2-CD2 3.92Å; I14-Y29 HydrophobicContact CG2-CE2 4.48Å; I14-Y29 HydrophobicContact CG2-CG 3.84Å; P25-Y29 WeakPolarHBondContact CG-O 3Å; G27-Y29 PolarHBondContact O-N 3.3Å
30T55.6Low59.4Low126 Ų12688.9 Ų88.977%0.77345%0.453SS*.PPolyproline II helixtrans-70.1144.9175.444.60000111.6Y16Y16-T30 PolarHBondContact OH-O 2.82Å
31V50.8Low59.2Low96 Ų9683.8 Ų83.858%0.58243%0.425SS*.PPolyproline II helixtrans-79.2123.3-176.5-178.70000110.3P25P25-V31 HydrophobicContact CG-CG2 4.06Å
32I54.8Low59.2Low38 Ų3881 Ų8120%0.19541%0.41CS..PPolyproline II helixtrans-88.6116.1172.3-60.4175.1000108.8L3 Y16 N34 L58L3-I32 HydrophobicContact CD2-CD1 3.74Å; Y16-I32 HydrophobicContact CE1-CB 4.37Å; Y16-I32 HydrophobicContact CE1-CD1 4.35Å; Y16-I32 HydrophobicContact CE1-CG1 4.31Å; Y16-I32 HydrophobicContact CE2-CD1 4.07Å; Y16-I32 WeakPolarHBondContact OH-CD1 3.44Å; Y16-I32 WeakPolarHBondContact OH-CG1 3.34Å; I32-N34 HydrophobicContact CG2-CB 4.1Å; I32-L58 HydrophobicContact CD1-CD2 4.1Å
33K48.7Very low59.2Low194 Ų19480.4 Ų80.484%0.84342%0.424SS*.  trans-86.6112.5166.7-73.4-174.4179.2178.70108.4
34N56.8Low59Low62 Ų6287 Ų8733%0.33245%0.448SS..  trans-155.4113174-135-18.5000113.8I32 T36 V37I32-N34 HydrophobicContact CG2-CB 4.1Å; N34-T36 PolarHBondContact OD1-OG1 3.23Å; N34-V37 HydrophobicContact CB-CG2 4.35Å
35Y47.8Very low58.4Low152 Ų15290.7 Ų90.760%0.59647%0.47SS*.Hα-helixtrans-84.4-34.6-176.8-178.1-100.3000112.6V37 L38 Q39Y35-V37 PolarHBondContact O-N 2.02Å; Y35-L38 WeakPolarHBondContact O-CB 3.41Å; Y35-L38 PolarHBondContact O-N 3.28Å; Y35-Q39 HydrophobicContact CE1-CG 4.12Å; Y35-Q39 VanDerWaalsContact CE1-NE2 3.27Å; Y35-Q39 PolarHBondContact O-N 2.03Å
36T57.7Low57.8Low92 Ų9292.1 Ų92.156%0.56448%0.479SS*.Hα-helixtrans-64.4-39.5-177.83.50000112.5N34 L38 Q39 E40N34-T36 PolarHBondContact OD1-OG1 3.23Å; T36-L38 VanDerWaalsContact C-N 3.31Å; T36-L38 PolarHBondContact O-N 3.46Å; T36-Q39 PolarHBondContact O-N 3.43Å; T36-E40 PolarHBondContact O-N 3.5Å
37V59.4Low57.5Low21 Ų2191.4 Ų91.413%0.12748%0.482CS..Hα-helixtrans-66.4-33.7177.1-178.10000111.5N34 Y35 E40 I41 V56N34-V37 HydrophobicContact CB-CG2 4.35Å; Y35-V37 PolarHBondContact O-N 2.02Å; V37-E40 PolarHBondContact O-N 2.87Å; V37-I41 HydrophobicContact CG1-CD1 3.86Å; V37-I41 HydrophobicContact CG1-CG1 4.48Å; V37-I41 VanDerWaalsContact O-CG1 3.27Å; V37-I41 WeakPolarHBondContact O-CG1 3.42Å; V37-I41 PolarHBondContact O-N 3.08Å; V37-I41 VanDerWaalsContact O-N 3.11Å; V37-V56 HydrophobicContact CG1-CG2 4.22Å; V37-V56 HydrophobicContact CG2-CG1 4.32Å
38L55Low56.9Low4 Ų499.7 Ų99.72%0.02150%0.504CS..Hα-helixtrans-67.5-39.2177.6-70.6171.8000111.9V18 L23 Y35 T36 I41 Y42V18-L38 HydrophobicContact CG1-CD2 3.6Å; L23-L38 HydrophobicContact CD2-CD2 3.89Å; L23-L38 HydrophobicContact CG-CD2 4.26Å; Y35-L38 WeakPolarHBondContact O-CB 3.41Å; Y35-L38 PolarHBondContact O-N 3.28Å; T36-L38 VanDerWaalsContact C-N 3.31Å; T36-L38 PolarHBondContact O-N 3.46Å; L38-I41 PolarHBondContact O-N 3.32Å; L38-Y42 HydrophobicContact CB-CD2 4.35Å; L38-Y42 HydrophobicContact CB-CE2 4.3Å; L38-Y42 WeakPolarHBondContact O-CD2 3.46Å; L38-Y42 PolarHBondContact O-N 2.81Å
39Q59.3Low57Low101 Ų10194.8 Ų94.847%0.47250%0.496SS..Hα-helixtrans-61.3-44176.7-70.8-175.7-3500111.8Y35 T36 Y42 A43Y35-Q39 HydrophobicContact CE1-CG 4.12Å; Y35-Q39 VanDerWaalsContact CE1-NE2 3.27Å; Y35-Q39 PolarHBondContact O-N 2.03Å; T36-Q39 PolarHBondContact O-N 3.43Å; Q39-Y42 PolarHBondContact O-N 2.91Å; Q39-A43 VanDerWaalsContact O-CB 3.27Å; Q39-A43 WeakPolarHBondContact O-CB 3.28Å; Q39-A43 PolarHBondContact O-N 2.84Å
40E60.2Low56.6Low87 Ų8796.1 Ų96.141%0.40751%0.508SS..Hα-helixtrans-63.4-40.7175.8-75.5-66.314600112.5T36 V37 R44T36-E40 PolarHBondContact O-N 3.5Å; V37-E40 PolarHBondContact O-N 2.87Å; E40-R44 WeakPolarHBondContact O-CB 3.15Å; E40-R44 VanDerWaalsContact O-CG 3.23Å; E40-R44 WeakPolarHBondContact O-CG 3.03Å; E40-R44 PolarHBondContact O-N 3.38Å; E40-R44 IonicContact OE2-CZ 3.35Å; E40-R44 VanDerWaalsContact OE2-CZ 3.28Å; E40-R44 IonicContact OE2-NE 3.92Å; E40-R44 PolarHBondContact OE2-NE 3.41Å; E40-R44 IonicContact OE2-NH2 3.8Å; E40-R44 PolarHBondContact OE2-NH2 3.4Å
41I57.9Low56.5Low29 Ų2995.2 Ų95.215%0.14951%0.505CS..Hα-helixtrans-66.6-45177.7-68167.5000111M1 V37 L38 R44 N45 P46 I54M1-I41 HydrophobicContact CG-CD1 4.44Å; M1-I41 HydrophobicContact SD-CD1 3.61Å; V37-I41 HydrophobicContact CG1-CD1 3.86Å; V37-I41 HydrophobicContact CG1-CG1 4.48Å; V37-I41 VanDerWaalsContact O-CG1 3.27Å; V37-I41 WeakPolarHBondContact O-CG1 3.42Å; V37-I41 PolarHBondContact O-N 3.08Å; V37-I41 VanDerWaalsContact O-N 3.11Å; L38-I41 PolarHBondContact O-N 3.32Å; I41-R44 PolarHBondContact O-N 2.8Å; I41-N45 PolarHBondContact O-N 2.03Å; I41-P46 HydrophobicContact CG2-CG 4.22Å; I41-P46 VanDerWaalsContact O-CD 3.25Å; I41-P46 WeakPolarHBondContact O-CD 3.27Å; I41-I54 HydrophobicContact CG1-CD1 3.81Å
42Y62.6Low56.7Low123 Ų12394.2 Ų94.248%0.48250%0.496SS..Hα-helixtrans-67.6-39.3178.8-77.1-58.7000112.5L38 Q39 R44L38-Y42 HydrophobicContact CB-CD2 4.35Å; L38-Y42 HydrophobicContact CB-CE2 4.3Å; L38-Y42 WeakPolarHBondContact O-CD2 3.46Å; L38-Y42 PolarHBondContact O-N 2.81Å; Q39-Y42 PolarHBondContact O-N 2.91Å; Y42-R44 VanDerWaalsContact C-N 3.29Å; Y42-R44 PolarHBondContact O-N 3.42Å
43A61.9Low57Low84 Ų8497.2 Ų97.269%0.69453%0.526SS*.Hα-helixtrans-63.3-35.4177.100000112.5Q39Q39-A43 VanDerWaalsContact O-CB 3.27Å; Q39-A43 WeakPolarHBondContact O-CB 3.28Å; Q39-A43 PolarHBondContact O-N 2.84Å
44R59.3Low57.4Low143 Ų14391.2 Ų91.254%0.5450%0.503SS..Hα-helixtrans-95.6-13.5-174-61.6179.2-171.1-113.82.3114.3E40 I41 Y42 L52E40-R44 WeakPolarHBondContact O-CB 3.15Å; E40-R44 VanDerWaalsContact O-CG 3.23Å; E40-R44 WeakPolarHBondContact O-CG 3.03Å; E40-R44 PolarHBondContact O-N 3.38Å; E40-R44 IonicContact OE2-CZ 3.35Å; E40-R44 VanDerWaalsContact OE2-CZ 3.28Å; E40-R44 IonicContact OE2-NE 3.92Å; E40-R44 PolarHBondContact OE2-NE 3.41Å; E40-R44 IonicContact OE2-NH2 3.8Å; E40-R44 PolarHBondContact OE2-NH2 3.4Å; I41-R44 PolarHBondContact O-N 2.8Å; Y42-R44 VanDerWaalsContact C-N 3.29Å; Y42-R44 PolarHBondContact O-N 3.42Å; R44-L52 HydrophobicContact CB-CD2 3.9Å; R44-L52 HydrophobicContact CG-CD2 4.21Å
45N56.2Low57.3Low136 Ų13693.4 Ų93.473%0.72751%0.514SS*.  trans42.560175-164.321.5000115I41I41-N45 PolarHBondContact O-N 2.03Å
46P57.8Low57.5Low54 Ų5488.1 Ų88.135%0.35150%0.497SS..  trans-66.8136.8-17527.1-33.7000112.4I41 L52I41-P46 HydrophobicContact CG2-CG 4.22Å; I41-P46 VanDerWaalsContact O-CD 3.25Å; I41-P46 WeakPolarHBondContact O-CD 3.27Å; P46-L52 HydrophobicContact CB-CB 4.09Å
47S58.5Low57.1Low69 Ų6992.6 Ų92.648%0.48351%0.505SS..BIsolated β-bridgetrans-129.9168.7-178.677.10000111.7G49 N50S47-G49 PolarHBondContact O-N 3.14Å; S47-G49 VanDerWaalsContact O-N 3.14Å; S47-G49 PolarHBondContact OG-N 2.89Å; S47-N50 PolarHBondContact N-O 3.03Å; S47-N50 CarbonylContact O-C 3.01Å; S47-N50 PolarHBondContact O-N 2.87Å; S47-N50 VanDerWaalsContact O-O 3.13Å; S47-N50 PolarHBondContact OG-N 2.83Å
48K56Low56.6Low222 Ų22296.9 Ų96.997%0.96553%0.527SS*.THydrogen-bonded Turntrans-57-27.3173.3-97.2-174.1176.3-1780113.1
49G58.7Low55.4Low77 Ų77108.2 Ų108.279%0.79457%0.569SS**THydrogen-bonded Turntrans-82.2-13.7176.600000114.1S47S47-G49 PolarHBondContact O-N 3.14Å; S47-G49 VanDerWaalsContact O-N 3.14Å; S47-G49 PolarHBondContact OG-N 2.89Å
50N53.8Low54Low108 Ų108109.8 Ų109.858%0.57858%0.581SS**BIsolated β-bridgetrans-148.578.5177.3-173.220.8000110.3S47 L52S47-N50 PolarHBondContact N-O 3.03Å; S47-N50 CarbonylContact O-C 3.01Å; S47-N50 PolarHBondContact O-N 2.87Å; S47-N50 VanDerWaalsContact O-O 3.13Å; S47-N50 PolarHBondContact OG-N 2.83Å; N50-L52 PolarHBondContact O-N 3.42Å
51P54.4Low52.5Low108 Ų108112 Ų11270%0.70160%0.596SS**PPolyproline II helixtrans-71.8120.6179.428.7-32.4000110.1
52L54.7Low50.9Low75 Ų75118.5 Ų118.539%0.39363%0.627SS.*PPolyproline II helixtrans-99.3126.8173.3-170.780.3000110.1R44 P46 N50 I54R44-L52 HydrophobicContact CB-CD2 3.9Å; R44-L52 HydrophobicContact CG-CD2 4.21Å; P46-L52 HydrophobicContact CB-CB 4.09Å; N50-L52 PolarHBondContact O-N 3.42Å; L52-I54 HydrophobicContact CD2-CD1 3.93Å; L52-I54 HydrophobicContact CD2-CG1 3.71Å; L52-I54 HydrophobicContact CG-CG1 4.19Å
53A60.8Low49.2Very low101 Ų101118.7 Ų118.784%0.83563%0.633SS**PPolyproline II helixtrans-92.6121168.300000109.6
54I57.4Low47.7Very low68 Ų68118.5 Ų118.535%0.34963%0.625SS.*  trans-109.3120.9176.2-58.1175.9000107.5I41 L52 V56I41-I54 HydrophobicContact CG1-CD1 3.81Å; L52-I54 HydrophobicContact CD2-CD1 3.93Å; L52-I54 HydrophobicContact CD2-CG1 3.71Å; L52-I54 HydrophobicContact CG-CG1 4.19Å; I54-V56 HydrophobicContact CG2-CG2 4.26Å; I54-V56 PolarHBondContact O-N 3.03Å
55L54.2Low46.4Very low107 Ų107119 Ų11956%0.5663%0.633SS**  trans-75.9107.4176.1-157.582.7000108.8A6 Y57A6-L55 HydrophobicContact CB-CD1 3.61Å; L55-Y57 HydrophobicContact CD2-CE1 4.23Å; L55-Y57 HydrophobicContact CD2-CE2 3.67Å; L55-Y57 VanDerWaalsContact CD2-CZ 3.49Å; L55-Y57 WeakPolarHBondContact CD2-OH 2.99Å; L55-Y57 HydrophobicContact CG-CE2 4.42Å
56V51.9Low45.2Very low42 Ų42116.3 Ų116.326%0.25562%0.616SS.*  trans-99.4107.1178.3-177.60000108.4L3 V37 I54 L58L3-V56 HydrophobicContact CD1-CB 4.25Å; L3-V56 HydrophobicContact CD1-CG2 4.46Å; V37-V56 HydrophobicContact CG1-CG2 4.22Å; V37-V56 HydrophobicContact CG2-CG1 4.32Å; I54-V56 HydrophobicContact CG2-CG2 4.26Å; I54-V56 PolarHBondContact O-N 3.03Å; V56-L58 PolarHBondContact O-N 3.29Å
57Y50.4Low43.7Very low186 Ų186120.3 Ų120.373%0.72963%0.63SS**  trans-71.3111.8171.9-68.8-87.3000109L55 W59L55-Y57 HydrophobicContact CD2-CE1 4.23Å; L55-Y57 HydrophobicContact CD2-CE2 3.67Å; L55-Y57 VanDerWaalsContact CD2-CZ 3.49Å; L55-Y57 WeakPolarHBondContact CD2-OH 2.99Å; L55-Y57 HydrophobicContact CG-CE2 4.42Å; Y57-W59 PolarHBondContact O-N 3.49Å; Y57-W59 VanDerWaalsContact O-N 3.12Å
58L48.4Very low42.2Very low111 Ų111126.7 Ų126.758%0.58164%0.644SS**  trans-78.392.6171.9-66172.1000108L3 I32 V56L3-L58 HydrophobicContact CD2-CD1 4.37Å; L3-L58 HydrophobicContact CD2-CD2 4.47Å; I32-L58 HydrophobicContact CD1-CD2 4.1Å; V56-L58 PolarHBondContact O-N 3.29Å
59W29.3Very low40.9Very low241 Ų241121.7 Ų121.791%0.91362%0.623SS**  trans-98.782.1166.9-146.9-60.7000107.7Y57Y57-W59 PolarHBondContact O-N 3.49Å; Y57-W59 VanDerWaalsContact O-N 3.12Å
60D29.8Very low39.6Very low134 Ų134123.8 Ų123.872%0.71761%0.613SS**  trans-151.5110.9163-133.5-9.5000110.4
61N28.2Very low38.4Very low134 Ų134122.6 Ų122.672%0.71760%0.603SS**SBendtrans55.9108.3155-57.7-32.8000119.3
62M23.8Very low37.3Very low165 Ų165120.6 Ų120.681%0.81359%0.592SS**  trans82.488.3153.8-52.6-174.473.900118
63E28.8Very low36Very low127 Ų127121.9 Ų121.959%0.59360%0.598SS**  24.1107.1116.3-154.1166.4-145.200118.4Q65 H66E63-Q65 HydrophobicContact CG-CB 4.19Å; E63-Q65 HydrophobicContact CG-CG 3.86Å; E63-H66 IonicContact OE1-CD2 2.85Å; E63-H66 IonicContact OE2-CD2 2.62Å; E63-H66 PolarHBondContact OE2-CD2 3.15Å; E63-H66 IonicContact OE2-NE2 3.75Å
64P28.7Very low34.5Very low81 Ų81119.8 Ų119.853%0.52658%0.581SS.*SBendtrans-951.3165.235.1-30.4000113.2H66 E67P64-H66 PolarHBondContact O-N 2.63Å; P64-H66 VanDerWaalsContact O-N 3.11Å; P64-E67 PolarHBondContact O-N 3.08Å
65Q31.7Very low33.2Very low154 Ų154121.8 Ų121.872%0.7259%0.587SS**THydrogen-bonded Turntrans-62.1-16.1166.4-21.8-65.36.900111.3E63E63-Q65 HydrophobicContact CG-CB 4.19Å; E63-Q65 HydrophobicContact CG-CG 3.86Å
66H31.9Very low32.1Very low79 Ų79126.8 Ų126.837%0.36660%0.598SS.*THydrogen-bonded Turntrans-1015.5174-79.5-92.2000114.9E63 P64 W68 Q69 H70E63-H66 IonicContact OE1-CD2 2.85Å; E63-H66 IonicContact OE2-CD2 2.62Å; E63-H66 PolarHBondContact OE2-CD2 3.15Å; E63-H66 IonicContact OE2-NE2 3.75Å; P64-H66 PolarHBondContact O-N 2.63Å; P64-H66 VanDerWaalsContact O-N 3.11Å; H66-W68 PolarHBondContact O-N 3.27Å; H66-Q69 PolarHBondContact CE1-OE1 3.15Å; H66-Q69 PolarHBondContact ND1-OE1 3.03Å; H66-Q69 PolarHBondContact O-N 3.01Å; H66-H70 PolarHBondContact O-N 2.98Å
67E27.3Very low31.2Very low137 Ų137130 Ų13064%0.6462%0.618SS**Hα-helixtrans-66.6-30.4175.2-158165-15300111.7P64 Q69 H70 E71P64-E67 PolarHBondContact O-N 3.08Å; E67-Q69 PolarHBondContact O-N 3.03Å; E67-H70 PolarHBondContact O-N 3.34Å; E67-E71 PolarHBondContact O-N 3.02Å
68W26.4Very low30.2Very low204 Ų204125 Ų12577%0.77362%0.615SS**Hα-helixtrans-64.4-20.6170.8-72.889.5000113.7H66H66-W68 PolarHBondContact O-N 3.27Å
69Q29.2Very low29.3Very low116 Ų116130 Ų13054%0.54263%0.626SS.*Hα-helixtrans-88.5-30.2176.6-66.1-164.9-2000113H66 E67 I73H66-Q69 PolarHBondContact CE1-OE1 3.15Å; H66-Q69 PolarHBondContact ND1-OE1 3.03Å; H66-Q69 PolarHBondContact O-N 3.01Å; E67-Q69 PolarHBondContact O-N 3.03Å; Q69-I73 PolarHBondContact O-N 2.05Å
70H29.7Very low29.2Very low122 Ų122127.3 Ų127.357%0.56562%0.621SS**Hα-helixtrans-76.1-30.9169.5-76.1156.8000112.6H66 E67 S72 I73 A74H66-H70 PolarHBondContact O-N 2.98Å; E67-H70 PolarHBondContact O-N 3.34Å; H70-S72 PolarHBondContact O-N 3Å; H70-I73 PolarHBondContact O-N 3.19Å; H70-A74 VanDerWaalsContact O-CB 3.25Å; H70-A74 WeakPolarHBondContact O-CB 3.4Å; H70-A74 PolarHBondContact O-N 2.87Å
71E29.1Very low29.2Very low82 Ų82126.5 Ų126.538%0.38362%0.623SS.*Hα-helixtrans-66.2-30.8173.8-147.1-160.217500111.6E67 K75E67-E71 PolarHBondContact O-N 3.02Å; E71-K75 HydrophobicContact CG-CD 4.24Å; E71-K75 WeakPolarHBondContact O-CB 3.38Å; E71-K75 WeakPolarHBondContact O-CD 3.47Å; E71-K75 WeakPolarHBondContact O-CG 3.11Å; E71-K75 PolarHBondContact O-N 3.26Å; E71-K75 WeakPolarHBondContact OE1-CE 3.35Å; E71-K75 IonicContact OE1-NZ 2.97Å; E71-K75 PolarHBondContact OE1-NZ 2.89Å; E71-K75 IonicContact OE2-NZ 3.79Å; E71-K75 PolarHBondContact OE2-NZ 3.36Å
72S31.3Very low29Very low67 Ų67130.6 Ų130.647%0.46963%0.63SS.*Hα-helixtrans-63.7-41.5171.4161.30000112.6H70 R76H70-S72 PolarHBondContact O-N 3Å; S72-R76 PolarHBondContact O-N 3Å; S72-R76 VanDerWaalsContact O-N 3.07Å
73I28Very low29.3Very low102 Ų102127.5 Ų127.552%0.52363%0.625SS.*Hα-helixtrans-75.1-41177.8-62.8173000110.5Q69 H70 K75 R76 V77Q69-I73 PolarHBondContact O-N 2.05Å; H70-I73 PolarHBondContact O-N 3.19Å; I73-K75 VanDerWaalsContact C-N 3.33Å; I73-K75 PolarHBondContact O-N 3.34Å; I73-R76 PolarHBondContact O-N 2.87Å; I73-R76 VanDerWaalsContact O-N 3.07Å; I73-V77 HydrophobicContact CG2-CG2 4.48Å; I73-V77 WeakPolarHBondContact O-CG2 3.2Å; I73-V77 PolarHBondContact O-N 3.25Å
74A29.9Very low29.4Very low56 Ų56125.1 Ų125.146%0.46362%0.622SS.*Hα-helixtrans-62.1-39.5173.200000111.2H70 R76 V77 A78H70-A74 VanDerWaalsContact O-CB 3.25Å; H70-A74 WeakPolarHBondContact O-CB 3.4Å; H70-A74 PolarHBondContact O-N 2.87Å; A74-R76 VanDerWaalsContact C-N 3.3Å; A74-R76 PolarHBondContact O-N 3.21Å; A74-V77 PolarHBondContact O-N 2.97Å; A74-A78 WeakPolarHBondContact O-CB 3.07Å; A74-A78 PolarHBondContact O-N 3.29Å
75K29.7Very low29.4Very low110 Ų110130.5 Ų130.548%0.47864%0.64SS.*Hα-helixtrans-68.5-24.9173.4-77.4169.1175.2161.60112.9E71 I73 R79E71-K75 HydrophobicContact CG-CD 4.24Å; E71-K75 WeakPolarHBondContact O-CB 3.38Å; E71-K75 WeakPolarHBondContact O-CD 3.47Å; E71-K75 WeakPolarHBondContact O-CG 3.11Å; E71-K75 PolarHBondContact O-N 3.26Å; E71-K75 WeakPolarHBondContact OE1-CE 3.35Å; E71-K75 IonicContact OE1-NZ 2.97Å; E71-K75 PolarHBondContact OE1-NZ 2.89Å; E71-K75 IonicContact OE2-NZ 3.79Å; E71-K75 PolarHBondContact OE2-NZ 3.36Å; I73-K75 VanDerWaalsContact C-N 3.33Å; I73-K75 PolarHBondContact O-N 3.34Å; K75-R79 WeakPolarHBondContact O-CG 3.37Å
76R30.9Very low29.5Very low212 Ų212130 Ų13080%0.865%0.647SS**Hα-helixtrans-79.2-34.6171.6-103.3179.3-178168.82.2113.1S72 I73 A74S72-R76 PolarHBondContact O-N 3Å; S72-R76 VanDerWaalsContact O-N 3.07Å; I73-R76 PolarHBondContact O-N 2.87Å; I73-R76 VanDerWaalsContact O-N 3.07Å; A74-R76 VanDerWaalsContact C-N 3.3Å; A74-R76 PolarHBondContact O-N 3.21Å
77V32.5Very low29.7Very low111 Ų111133.2 Ų133.267%0.67367%0.667SS**Hα-helixtrans-85.8-29.4-179.2-177.20000112.1I73 A74 R79I73-V77 HydrophobicContact CG2-CG2 4.48Å; I73-V77 WeakPolarHBondContact O-CG2 3.2Å; I73-V77 PolarHBondContact O-N 3.25Å; A74-V77 PolarHBondContact O-N 2.97Å; V77-R79 VanDerWaalsContact C-N 3.27Å; V77-R79 PolarHBondContact O-N 2.72Å
78A30.4Very low30.3Very low80 Ų80138.6 Ų138.666%0.66168%0.681SS**THydrogen-bonded Turntrans-78.3-417800000114.4A74 K80A74-A78 WeakPolarHBondContact O-CB 3.07Å; A74-A78 PolarHBondContact O-N 3.29Å; A78-K80 PolarHBondContact O-N 3.48Å
79R28.1Very low31.1Very low216 Ų216135.9 Ų135.982%0.81568%0.681SS**THydrogen-bonded Turntrans-84.723.3173.5-79.8-174.7-176.7-176.12.9114.2K75 V77 P81K75-R79 WeakPolarHBondContact O-CG 3.37Å; V77-R79 VanDerWaalsContact C-N 3.27Å; V77-R79 PolarHBondContact O-N 2.72Å; R79-P81 WeakPolarHBondContact O-CD 3.18Å
80K27.8Very low32Very low185 Ų185138.5 Ų138.580%0.80470%0.699SS**SBendtrans-90.1108.8155.7-77.6-163.7176.2-176.10108.2A78 Y82A78-K80 PolarHBondContact O-N 3.48Å; K80-Y82 PolarHBondContact O-N 2.76Å
81P29.3Very low33Very low117 Ų117139.1 Ų139.176%0.7671%0.711SS**  trans-70.3107.5-175.227.9-30.8000108.7R79 S83R79-P81 WeakPolarHBondContact O-CD 3.18Å; P81-S83 PolarHBondContact O-N 3.38Å
82Y25Very low35Very low220 Ų220140 Ų14086%0.86373%0.726SS**  trans-77.981.5160.8-160.4-100.2000107.9K80K80-Y82 PolarHBondContact O-N 2.76Å
83S28.9Very low37.1Very low100 Ų100140.5 Ų140.570%0.69972%0.724SS**  trans-74.7117.6164.3177.70000108.4P81P81-S83 PolarHBondContact O-N 3.38Å
84S31.1Very low39.5Very low76 Ų76139.3 Ų139.353%0.53172%0.721SS.*  166.9119.9124.246.80000111.9
85Q30.2Very low42Very low195 Ų195139.4 Ų139.491%0.91171%0.714SS**  trans45.590.3141.7-56.4-173.6-4.300118.3
86V33.7Very low44.6Very low143 Ų143136 Ų13687%0.86770%0.699SS**  trans-112.8110.2151.3-176.30000108.2
87N36.2Very low47.1Very low147 Ų147127.6 Ų127.679%0.78667%0.673SS**  trans-55133174.7-110.2-32.8000110.5L89N87-L89 PolarHBondContact O-N 3.46Å
88R39.3Very low49.5Very low249 Ų249128.2 Ų128.294%0.9467%0.672SS**  trans-61.495.8174.5-68.1176.2-179.6170.9-1.2109.7
89L42.2Very low51.7Low148 Ų148131.1 Ų131.178%0.77567%0.667SS**  trans-104117.6166.3-70.9169.8000107.9N87 V91N87-L89 PolarHBondContact O-N 3.46Å; L89-V91 PolarHBondContact O-N 3.04Å
90N48.6Very low53.7Low170 Ų170124.8 Ų124.891%0.90965%0.654SS**  trans10.589.7166.3-74.1-11.9000116S92N90-S92 PolarHBondContact O-N 2.79Å
91V51.4Low55.6Low136 Ų136119 Ų11982%0.82463%0.63SS**  trans-86.8110.7169.5-1730000107.4L89L89-V91 PolarHBondContact O-N 3.04Å
92S69.6Low57.8Low100 Ų100114.8 Ų114.870%0.69960%0.601SS**  trans-67147.8168.652.10000110.5N90 V94N90-S92 PolarHBondContact O-N 2.79Å; S92-V94 PolarHBondContact O-N 2.7Å
93D75.9Confident60.4Low77 Ų77104.6 Ų104.641%0.41256%0.561SS.*  trans-50.7132.3177.1-175.354000111.9N111 G114D93-N111 PolarHBondContact OD2-ND2 2.04Å; D93-G114 WeakPolarHBondContact OD1-CA 3.26Å; D93-G114 PolarHBondContact OD1-N 3.31Å
94V78.2Confident62.4Low77 Ų77100.6 Ų100.647%0.46754%0.536SS..  trans-98.3111.5177.1176.80000106.9S92 E96S92-V94 PolarHBondContact O-N 2.7Å; V94-E96 PolarHBondContact O-N 3.38Å; V94-E96 VanDerWaalsContact O-OE2 3.11Å
95N83Confident64.2Low58 Ų5899.8 Ų99.831%0.3153%0.534SS..  trans-69.7101.4176.9176.6-2.6000110.8C97 N98 N111N95-C97 VanDerWaalsContact C-N 3.29Å; N95-C97 PolarHBondContact O-N 2.68Å; N95-C97 WeakPolarHBondContact OD1-CB 3.02Å; N95-C97 PolarHBondContact OD1-N 3.45Å; N95-N98 WeakPolarHBondContact O-CB 3.18Å; N95-N98 PolarHBondContact O-N 3.17Å; N95-N111 WeakPolarHBondContact CA-OD1 2.99Å; N95-N111 WeakPolarHBondContact OD1-CB 3.05Å; N95-N111 PolarHBondContact OD1-OD1 3.02Å
96E84.7Confident66Low38 Ų38100.1 Ų100.118%0.17853%0.527CS..G310 helixtrans-74.4-15.8-177.1-57.193163.600113.7V94 N98 Y99 I102 N111 S115 Y116V94-E96 PolarHBondContact O-N 3.38Å; V94-E96 VanDerWaalsContact O-OE2 3.11Å; E96-N98 PolarHBondContact O-N 2.92Å; E96-N98 VanDerWaalsContact O-N 3.14Å; E96-Y99 HydrophobicContact CB-CD2 4.05Å; E96-Y99 HydrophobicContact CB-CE2 4.38Å; E96-Y99 HydrophobicContact CG-CE2 4.43Å; E96-Y99 WeakPolarHBondContact O-CB 3.01Å; E96-Y99 VanDerWaalsContact O-CD2 3.26Å; E96-Y99 WeakPolarHBondContact O-CD2 3.48Å; E96-Y99 PolarHBondContact O-N 2.92Å; E96-I102 HydrophobicContact CB-CD1 3.97Å; E96-N111 PolarHBondContact N-OD1 3.01Å; E96-N111 PolarHBondContact OE2-OD1 3.44Å; E96-S115 WeakPolarHBondContact OE2-CA 3.4Å; E96-Y116 HydrophobicContact CB-CD1 3.53Å; E96-Y116 HydrophobicContact CB-CE1 4.24Å; E96-Y116 HydrophobicContact CB-CG 4.1Å; E96-Y116 HydrophobicContact CG-CD1 4Å
97C83.4Confident68.2Low36 Ų3694.2 Ų94.224%0.24350%0.495CS..G310 helixtrans-68.4-7.9172.6-64.80000113.2N95 Y99 C109 R110 N111N95-C97 VanDerWaalsContact C-N 3.29Å; N95-C97 PolarHBondContact O-N 2.68Å; N95-C97 WeakPolarHBondContact OD1-CB 3.02Å; N95-C97 PolarHBondContact OD1-N 3.45Å; C97-Y99 VanDerWaalsContact C-N 3.26Å; C97-C109 WeakPolarHBondContact CA-SG 3.5Å; C97-C109 HydrophobicContact CB-CB 3.84Å; C97-C109 WeakPolarHBondContact CB-SG 3.46Å; C97-C109 WeakPolarHBondContact SG-CB 3.19Å; C97-C109 CovalentContact SG-SG 2.05Å; C97-C109 PolarHBondContact SG-SG 3.13Å; C97-R110 PolarHBondContact SG-N 3.02Å; C97-N111 PolarHBondContact SG-N 2.98Å
98N81.8Confident70.6Confident124 Ų12491.7 Ų91.766%0.66349%0.485SS*.G310 helixtrans-75.5-16.7169.7-68.3-23000112.6N95 E96 P100N95-N98 WeakPolarHBondContact O-CB 3.18Å; N95-N98 PolarHBondContact O-N 3.17Å; E96-N98 PolarHBondContact O-N 2.92Å; E96-N98 VanDerWaalsContact O-N 3.14Å; N98-P100 WeakPolarHBondContact O-CD 3.27Å
99Y77.2Confident72.9Confident142 Ų14281.7 Ų81.756%0.55745%0.453SS*.SBendtrans-75.1120.5169.4-62.8-70.3000108.6E96 C97E96-Y99 HydrophobicContact CB-CD2 4.05Å; E96-Y99 HydrophobicContact CB-CE2 4.38Å; E96-Y99 HydrophobicContact CG-CE2 4.43Å; E96-Y99 WeakPolarHBondContact O-CB 3.01Å; E96-Y99 VanDerWaalsContact O-CD2 3.26Å; E96-Y99 WeakPolarHBondContact O-CD2 3.48Å; E96-Y99 PolarHBondContact O-N 2.92Å; C97-Y99 VanDerWaalsContact C-N 3.26Å
100P69.8Low75.2Confident83 Ų8381.4 Ų81.454%0.53944%0.441SS..THydrogen-bonded Turntrans-54.1145176.3-23.133.4000111N98 I102N98-P100 WeakPolarHBondContact O-CD 3.27Å; P100-I102 PolarHBondContact O-N 2.77Å
101H67.4Low77Confident63 Ų6375.9 Ų75.929%0.29241%0.411SS..THydrogen-bonded Turntrans64.214.1165.4-58.3-62.2000117.1E11 D12 C103 G104E11-H101 VanDerWaalsContact C-CE1 3.47Å; E11-H101 VanDerWaalsContact C-CG 3.4Å; E11-H101 VanDerWaalsContact C-ND1 3.31Å; E11-H101 HydrophobicContact CB-CB 3.91Å; E11-H101 HydrophobicContact CG-CB 4.36Å; E11-H101 WeakPolarHBondContact CG-ND1 3.31Å; E11-H101 PolarHBondContact O-CE1 3.47Å; E11-H101 PolarHBondContact O-ND1 3.14Å; E11-H101 VanDerWaalsContact O-ND1 3.12Å; E11-H101 PolarHBondContact O-NE2 3.49Å; E11-H101 WeakPolarHBondContact OE1-CA 3.17Å; E11-H101 WeakPolarHBondContact OE1-CB 3.38Å; E11-H101 IonicContact OE1-CG 2.79Å; E11-H101 IonicContact OE1-ND1 2.72Å; E11-H101 PolarHBondContact OE1-ND1 2.89Å; E11-H101 IonicContact OE2-CE1 3.79Å; E11-H101 IonicContact OE2-CG 3.94Å; E11-H101 IonicContact OE2-ND1 3.1Å; E11-H101 PolarHBondContact OE2-ND1 3.05Å; D12-H101 WeakPolarHBondContact CA-CD2 3.02Å; D12-H101 VanDerWaalsContact CG-CD2 3.47Å; D12-H101 PolarHBondContact N-CD2 3.06Å; D12-H101 VanDerWaalsContact N-CG 3.31Å; D12-H101 IonicContact OD1-CD2 3.67Å; D12-H101 PolarHBondContact OD1-CD2 2.86Å; D12-H101 IonicContact OD1-CG 2.78Å; H101-C103 PolarHBondContact O-N 2.8Å; H101-G104 PolarHBondContact O-N 2.97Å
102I75.8Confident78.6Confident29 Ų2971.6 Ų71.615%0.14939%0.386CS..THydrogen-bonded Turntrans-61.9-16.5178.3-159.5169000113.7E96 P100 C109 Y116 H128E96-I102 HydrophobicContact CB-CD1 3.97Å; P100-I102 PolarHBondContact O-N 2.77Å; I102-C109 HydrophobicContact CG2-CB 4.3Å; I102-C109 VanDerWaalsContact CG2-SG 3.6Å; I102-Y116 HydrophobicContact CD1-CD1 3.88Å; I102-Y116 HydrophobicContact CD1-CD2 4.07Å; I102-Y116 HydrophobicContact CD1-CE1 3.5Å; I102-Y116 VanDerWaalsContact CD1-CE1 3.5Å; I102-Y116 HydrophobicContact CD1-CE2 3.73Å; I102-Y116 HydrophobicContact CD1-CG 4.17Å; I102-Y116 VanDerWaalsContact CD1-CZ 3.45Å; I102-Y116 HydrophobicContact CG1-CD2 4.3Å; I102-Y116 HydrophobicContact CG1-CE1 4.28Å; I102-Y116 HydrophobicContact CG1-CE2 3.69Å; I102-Y116 HydrophobicContact CG2-CD2 4.3Å; I102-Y116 HydrophobicContact CG2-CE2 4.39Å; I102-H128 WeakPolarHBondContact O-CB 3.43Å; I102-H128 PolarHBondContact O-ND1 2.99Å
103C80.1Confident79.2Confident5 Ų571.7 Ų71.73%0.03439%0.393CS..THydrogen-bonded Turntrans-115.916.1179.9-64.50000115H101 G107 C109 C118 H128 C129H101-C103 PolarHBondContact O-N 2.8Å; C103-G107 VanDerWaalsContact O-CA 3.28Å; C103-G107 WeakPolarHBondContact O-CA 3.23Å; C103-G107 PolarHBondContact O-N 3.49Å; C103-C109 HydrophobicContact CB-CB 4.46Å; C103-C109 WeakPolarHBondContact SG-CA 3.28Å; C103-C109 WeakPolarHBondContact SG-CB 2.98Å; C103-C118 WeakPolarHBondContact CA-SG 3.45Å; C103-C118 HydrophobicContact CB-CB 3.58Å; C103-C118 WeakPolarHBondContact CB-SG 3.38Å; C103-C118 VanDerWaalsContact SG-CA 3.54Å; C103-C118 WeakPolarHBondContact SG-CB 3.24Å; C103-C118 CovalentContact SG-SG 2.01Å; C103-C118 PolarHBondContact SG-SG 3.15Å; C103-H128 CarbonylContact C-O 3.53Å; C103-C129 VanDerWaalsContact O-CB 3.28Å; C103-C129 WeakPolarHBondContact O-CB 3.47Å
104G71.1Confident79.5Confident16 Ų1670.9 Ų70.917%0.16540%0.403CS..  trans69.9161.9179.800000114.1E11 H101 R106 G107 H128E11-G104 WeakPolarHBondContact OE1-CA 3.2Å; E11-G104 PolarHBondContact OE1-N 2.97Å; E11-G104 VanDerWaalsContact OE1-N 3.12Å; H101-G104 PolarHBondContact O-N 2.97Å; G104-R106 PolarHBondContact O-N 3.13Å; G104-G107 PolarHBondContact O-N 3.47Å; G104-H128 PolarHBondContact N-O 2.98Å
105A67.7Low79.9Confident59 Ų5969.2 Ų69.249%0.48839%0.394SS..THydrogen-bonded Turntrans-39.5-29.6-162.900000118.4E11E11-A105 HydrophobicContact CB-CB 4.5Å; E11-A105 HydrophobicContact CG-CB 3.63Å; E11-A105 VanDerWaalsContact CG-N 3.29Å; E11-A105 PolarHBondContact OE1-N 2.74Å; E11-A105 WeakPolarHBondContact OE2-CA 3.48Å; E11-A105 PolarHBondContact OE2-N 2.75Å
106R68.7Low80.1Confident203 Ų20367.6 Ų67.677%0.76638%0.384SS*.THydrogen-bonded Turntrans-142.46.8-165-65.3178.2173.4179.1-4.3111G104 P121G104-R106 PolarHBondContact O-N 3.13Å; R106-P121 HydrophobicContact CB-CB 4.49Å; R106-P121 HydrophobicContact CB-CG 3.99Å
107G81.2Confident80.4Confident19 Ų1971 Ų7120%0.19640%0.398CS..PPolyproline II helixtrans-83.2144.3175.900000111.5C103 G104 D119C103-G107 VanDerWaalsContact O-CA 3.28Å; C103-G107 WeakPolarHBondContact O-CA 3.23Å; C103-G107 PolarHBondContact O-N 3.49Å; G104-G107 PolarHBondContact O-N 3.47Å; G107-D119 WeakPolarHBondContact CA-O 3.42Å
108T86.6Confident80.7Confident93 Ų9370 Ų7057%0.57139%0.392SS*.EExtended strand (participates in β ladder)trans-98.2122.7178.2-56.80000109.8C118 D119T108-C118 CarbonylContact O-C 3.56Å; T108-C118 WeakPolarHBondContact O-CA 3.21Å; T108-D119 PolarHBondContact N-O 3.35Å; T108-D119 PolarHBondContact O-N 2.96Å
109C87.1Confident81Confident40 Ų4068 Ų6827%0.2738%0.381SS..EExtended strand (participates in β ladder)trans-86.7135.7179.2-167.10000112.6C97 I102 C103C97-C109 WeakPolarHBondContact CA-SG 3.5Å; C97-C109 HydrophobicContact CB-CB 3.84Å; C97-C109 WeakPolarHBondContact CB-SG 3.46Å; C97-C109 WeakPolarHBondContact SG-CB 3.19Å; C97-C109 CovalentContact SG-SG 2.05Å; C97-C109 PolarHBondContact SG-SG 3.13Å; I102-C109 HydrophobicContact CG2-CB 4.3Å; I102-C109 VanDerWaalsContact CG2-SG 3.6Å; C103-C109 HydrophobicContact CB-CB 4.46Å; C103-C109 WeakPolarHBondContact SG-CA 3.28Å; C103-C109 WeakPolarHBondContact SG-CB 2.98Å
110R90.6Very high81.4Confident142 Ų14263.5 Ų63.554%0.53637%0.369SS..EExtended strand (participates in β ladder)trans-124.8119.5171.5-164.3179.985.5177.88.1111C97 Y116 K117C97-R110 PolarHBondContact SG-N 3.02Å; R110-Y116 CarbonylContact O-C 3.56Å; R110-Y116 WeakPolarHBondContact O-CA 3.35Å; R110-K117 PolarHBondContact N-O 3.11Å; R110-K117 PolarHBondContact O-N 3.28Å
111N85.8Confident82Confident53 Ų5361.5 Ų61.528%0.28336%0.356SS..EExtended strand (participates in β ladder)trans-72.3143.6177-166.750.2000111.8D93 N95 E96 C97 S115D93-N111 PolarHBondContact OD2-ND2 2.04Å; N95-N111 WeakPolarHBondContact CA-OD1 2.99Å; N95-N111 WeakPolarHBondContact OD1-CB 3.05Å; N95-N111 PolarHBondContact OD1-OD1 3.02Å; E96-N111 PolarHBondContact N-OD1 3.01Å; E96-N111 PolarHBondContact OE2-OD1 3.44Å; C97-N111 PolarHBondContact SG-N 2.98Å; N111-S115 PolarHBondContact OD1-O 2.02Å
112T85.1Confident82.7Confident46 Ų4670.3 Ų70.328%0.28239%0.387SS..EExtended strand (participates in β ladder)trans-135.8156.4177.457.80000110.3G114 S115 Y116T112-G114 PolarHBondContact O-N 3.17Å; T112-S115 CarbonylContact C-O 3.26Å; T112-S115 VanDerWaalsContact C-O 3.26Å; T112-S115 VanDerWaalsContact CA-O 3.26Å; T112-S115 WeakPolarHBondContact CA-O 3.16Å; T112-S115 WeakPolarHBondContact CB-O 3.42Å; T112-S115 PolarHBondContact N-O 3.17Å; T112-S115 CarbonylContact O-C 3.14Å; T112-S115 PolarHBondContact O-N 3.44Å; T112-S115 PolarHBondContact OG1-O 3.38Å; T112-Y116 PolarHBondContact OG1-N 2.83Å
113A83Confident83Confident103 Ų10369.4 Ų69.485%0.85139%0.385SS*.THydrogen-bonded Turntrans-65.5111-178.400000111.1
114G80.5Confident83.3Confident60 Ų6070.2 Ų70.262%0.61939%0.389SS*.THydrogen-bonded Turntrans83.67.7-175.400000115.3D93 T112D93-G114 WeakPolarHBondContact OD1-CA 3.26Å; D93-G114 PolarHBondContact OD1-N 3.31Å; T112-G114 PolarHBondContact O-N 3.17Å
115S86.7Confident83.9Confident41 Ų4172.3 Ų72.329%0.28740%0.398SS..EExtended strand (participates in β ladder)trans-170.3-172.2-180-144.40000114.4E96 N111 T112E96-S115 WeakPolarHBondContact OE2-CA 3.4Å; N111-S115 PolarHBondContact OD1-O 2.02Å; T112-S115 CarbonylContact C-O 3.26Å; T112-S115 VanDerWaalsContact C-O 3.26Å; T112-S115 VanDerWaalsContact CA-O 3.26Å; T112-S115 WeakPolarHBondContact CA-O 3.16Å; T112-S115 WeakPolarHBondContact CB-O 3.42Å; T112-S115 PolarHBondContact N-O 3.17Å; T112-S115 CarbonylContact O-C 3.14Å; T112-S115 PolarHBondContact O-N 3.44Å; T112-S115 PolarHBondContact OG1-O 3.38Å
116Y88.4Confident84.6Confident24 Ų2471.4 Ų71.49%0.09440%0.395CS..EExtended strand (participates in β ladder)trans-138.4163.7171.867.1-76.4000111.4E96 I102 R110 T112 H128E96-Y116 HydrophobicContact CB-CD1 3.53Å; E96-Y116 HydrophobicContact CB-CE1 4.24Å; E96-Y116 HydrophobicContact CB-CG 4.1Å; E96-Y116 HydrophobicContact CG-CD1 4Å; I102-Y116 HydrophobicContact CD1-CD1 3.88Å; I102-Y116 HydrophobicContact CD1-CD2 4.07Å; I102-Y116 HydrophobicContact CD1-CE1 3.5Å; I102-Y116 VanDerWaalsContact CD1-CE1 3.5Å; I102-Y116 HydrophobicContact CD1-CE2 3.73Å; I102-Y116 HydrophobicContact CD1-CG 4.17Å; I102-Y116 VanDerWaalsContact CD1-CZ 3.45Å; I102-Y116 HydrophobicContact CG1-CD2 4.3Å; I102-Y116 HydrophobicContact CG1-CE1 4.28Å; I102-Y116 HydrophobicContact CG1-CE2 3.69Å; I102-Y116 HydrophobicContact CG2-CD2 4.3Å; I102-Y116 HydrophobicContact CG2-CE2 4.39Å; R110-Y116 CarbonylContact O-C 3.56Å; R110-Y116 WeakPolarHBondContact O-CA 3.35Å; T112-Y116 PolarHBondContact OG1-N 2.83Å; Y116-H128 AromaticContact CZ-CE1 3.79Å; Y116-H128 PolarHBondContact OH-CE1 3.37Å; Y116-H128 PolarHBondContact OH-ND1 3.43Å; Y116-H128 PolarHBondContact OH-NE2 3.24Å
117K89.7Confident85.2Confident111 Ų11167.7 Ų67.748%0.48339%0.385SS..EExtended strand (participates in β ladder)trans-131.6135.3175.8-177.9179.6177-174.20110.6R110R110-K117 PolarHBondContact N-O 3.11Å; R110-K117 PolarHBondContact O-N 3.28Å
118C89.7Confident85.2Confident15 Ų1570.1 Ų70.110%0.10139%0.391CS..EExtended strand (participates in β ladder)trans-101.8134.8174.6-58.50000111.6C103 T108 K127C103-C118 WeakPolarHBondContact CA-SG 3.45Å; C103-C118 HydrophobicContact CB-CB 3.58Å; C103-C118 WeakPolarHBondContact CB-SG 3.38Å; C103-C118 VanDerWaalsContact SG-CA 3.54Å; C103-C118 WeakPolarHBondContact SG-CB 3.24Å; C103-C118 CovalentContact SG-SG 2.01Å; C103-C118 PolarHBondContact SG-SG 3.15Å; T108-C118 CarbonylContact O-C 3.56Å; T108-C118 WeakPolarHBondContact O-CA 3.21Å; C118-K127 WeakPolarHBondContact CB-O 3.37Å; C118-K127 PolarHBondContact SG-O 3.47Å
119D88.4Confident85Confident81 Ų8165.8 Ų65.843%0.43336%0.364SS..EExtended strand (participates in β ladder)trans-98.7113.2168-65.9-39.1000109G107 T108G107-D119 WeakPolarHBondContact CA-O 3.42Å; T108-D119 PolarHBondContact N-O 3.35Å; T108-D119 PolarHBondContact O-N 2.96Å
120C86.7Confident84.6Confident47 Ų4767.9 Ų67.932%0.31837%0.373SS..PPolyproline II helixtrans-89145.1-171.5-53.70000113.2L124 C129C120-L124 HydrophobicContact CB-CB 4.46Å; C120-L124 VanDerWaalsContact CB-O 3.28Å; C120-L124 WeakPolarHBondContact CB-O 3.28Å; C120-C129 WeakPolarHBondContact CA-SG 3.28Å; C120-C129 HydrophobicContact CB-CB 3.71Å; C120-C129 WeakPolarHBondContact CB-SG 3.11Å; C120-C129 WeakPolarHBondContact SG-CA 3.3Å; C120-C129 WeakPolarHBondContact SG-CB 3.22Å; C120-C129 CovalentContact SG-SG 2.04Å; C120-C129 PolarHBondContact SG-SG 3.42Å
121P81.9Confident84Confident41 Ų4164.3 Ų64.327%0.26637%0.367SS..PPolyproline II helixtrans-66.8163171.332.2-37.5000111.2R106 G123 L124R106-P121 HydrophobicContact CB-CB 4.49Å; R106-P121 HydrophobicContact CB-CG 3.99Å; P121-G123 PolarHBondContact O-N 3.36Å; P121-L124 HydrophobicContact CG-CB 4.27Å; P121-L124 HydrophobicContact CG-CD1 3.82Å; P121-L124 HydrophobicContact CG-CG 4.31Å; P121-L124 PolarHBondContact O-N 2.04Å
122R82Confident83.7Confident248 Ų24864 Ų6494%0.93637%0.365SS*.THydrogen-bonded Turntrans-55.5134.1171.7-72-175.5178.3168.6-1109.8
123G83.2Confident83.7Confident10 Ų1065.4 Ų65.410%0.10337%0.367CS..THydrogen-bonded Turntrans93.7-7.9-177.600000115.1P121 F133 E135P121-G123 PolarHBondContact O-N 3.36Å; G123-F133 WeakPolarHBondContact O-CB 3.08Å; G123-F133 PolarHBondContact O-N 2.03Å; G123-E135 VanDerWaalsContact CA-OE1 3.26Å; G123-E135 WeakPolarHBondContact CA-OE1 3.38Å
124L85.4Confident83.9Confident23 Ų2364.4 Ų64.412%0.1235%0.345CS..EExtended strand (participates in β ladder)trans-124.9144.7176.9-62.6176.3000111.5C120 P121 C129 Y153C120-L124 HydrophobicContact CB-CB 4.46Å; C120-L124 VanDerWaalsContact CB-O 3.28Å; C120-L124 WeakPolarHBondContact CB-O 3.28Å; P121-L124 HydrophobicContact CG-CB 4.27Å; P121-L124 HydrophobicContact CG-CD1 3.82Å; P121-L124 HydrophobicContact CG-CG 4.31Å; P121-L124 PolarHBondContact O-N 2.04Å; L124-C129 HydrophobicContact CB-CB 4.41Å; L124-Y153 HydrophobicContact CD2-CD1 4.34Å; L124-Y153 HydrophobicContact CD2-CE1 3.84Å; L124-Y153 HydrophobicContact CD2-CE2 4.17Å
125T83.3Confident84.2Confident59 Ų5962.6 Ų62.636%0.36232%0.321SS..EExtended strand (participates in β ladder)trans-135.2-178.9-179.460.40000110.5C129 D130 T131 F133T125-C129 CarbonylContact O-C 3.56Å; T125-C129 WeakPolarHBondContact O-CA 3.24Å; T125-D130 PolarHBondContact O-N 2.04Å; T125-T131 PolarHBondContact N-O 3.12Å; T125-T131 PolarHBondContact O-N 3.44Å; T125-T131 VanDerWaalsContact O-N 3.13Å; T125-T131 PolarHBondContact O-OG1 3.49Å; T125-T131 PolarHBondContact OG1-O 2.73Å; T125-T131 PolarHBondContact OG1-OG1 3.12Å; T125-F133 HydrophobicContact CG2-CB 4.27Å; T125-F133 HydrophobicContact CG2-CD2 4.27Å
126G83.6Confident84.3Confident41 Ų4161.8 Ų61.842%0.42332%0.315SS..SBendtrans96170.4176.700000114H128 C129 T131G126-H128 VanDerWaalsContact C-N 3.26Å; G126-H128 PolarHBondContact O-N 2.97Å; G126-C129 PolarHBondContact O-N 3Å; G126-T131 WeakPolarHBondContact CA-OG1 3.22Å; G126-T131 PolarHBondContact N-OG1 3.18Å
127K80.5Confident84.2Confident125 Ų12567.2 Ų67.254%0.54334%0.339SS..THydrogen-bonded Turntrans-66.6-30.8-176.2-172179.5177.9-176.80111.9C118C118-K127 WeakPolarHBondContact CB-O 3.37Å; C118-K127 PolarHBondContact SG-O 3.47Å
128H82Confident84.2Confident70 Ų7068 Ų6832%0.32434%0.344SS..THydrogen-bonded Turntrans-111.513.1-179.3-60.9-84.3000112.8I102 C103 G104 Y116 G126 D130I102-H128 WeakPolarHBondContact O-CB 3.43Å; I102-H128 PolarHBondContact O-ND1 2.99Å; C103-H128 CarbonylContact C-O 3.53Å; G104-H128 PolarHBondContact N-O 2.98Å; Y116-H128 AromaticContact CZ-CE1 3.79Å; Y116-H128 PolarHBondContact OH-CE1 3.37Å; Y116-H128 PolarHBondContact OH-ND1 3.43Å; Y116-H128 PolarHBondContact OH-NE2 3.24Å; G126-H128 VanDerWaalsContact C-N 3.26Å; G126-H128 PolarHBondContact O-N 2.97Å; H128-D130 HydrophobicContact CB-CB 4.22Å; H128-D130 WeakPolarHBondContact CB-OD1 3.48Å; H128-D130 PolarHBondContact N-OD1 3.45Å; H128-D130 PolarHBondContact O-N 3.38Å
129C81.7Confident84.2Confident1 Ų172.2 Ų72.21%0.00736%0.362CS..SBendtrans53.632.2-171.7-48.80000113.4C103 C120 L124 T125 G126C103-C129 VanDerWaalsContact O-CB 3.28Å; C103-C129 WeakPolarHBondContact O-CB 3.47Å; C120-C129 WeakPolarHBondContact CA-SG 3.28Å; C120-C129 HydrophobicContact CB-CB 3.71Å; C120-C129 WeakPolarHBondContact CB-SG 3.11Å; C120-C129 WeakPolarHBondContact SG-CA 3.3Å; C120-C129 WeakPolarHBondContact SG-CB 3.22Å; C120-C129 CovalentContact SG-SG 2.04Å; C120-C129 PolarHBondContact SG-SG 3.42Å; L124-C129 HydrophobicContact CB-CB 4.41Å; T125-C129 CarbonylContact O-C 3.56Å; T125-C129 WeakPolarHBondContact O-CA 3.24Å; G126-C129 PolarHBondContact O-N 3Å
130D78.3Confident84Confident85 Ų8573 Ų7346%0.45537%0.372SS..  trans-97.4-18.7-174.255.2-38.4000112.8T125 H128 Y153T125-D130 PolarHBondContact O-N 2.04Å; H128-D130 HydrophobicContact CB-CB 4.22Å; H128-D130 WeakPolarHBondContact CB-OD1 3.48Å; H128-D130 PolarHBondContact N-OD1 3.45Å; H128-D130 PolarHBondContact O-N 3.38Å; D130-Y153 WeakPolarHBondContact CA-OH 3.16Å; D130-Y153 WeakPolarHBondContact O-CE2 3.28Å; D130-Y153 PolarHBondContact O-OH 2.81Å
131T78.3Confident84.2Confident67 Ų6775.1 Ų75.141%0.41139%0.387SS..EExtended strand (participates in β ladder)trans-91.9128.2179.458.50000111.2T125 G126T125-T131 PolarHBondContact N-O 3.12Å; T125-T131 PolarHBondContact O-N 3.44Å; T125-T131 VanDerWaalsContact O-N 3.13Å; T125-T131 PolarHBondContact O-OG1 3.49Å; T125-T131 PolarHBondContact OG1-O 2.73Å; T125-T131 PolarHBondContact OG1-OG1 3.12Å; G126-T131 WeakPolarHBondContact CA-OG1 3.22Å; G126-T131 PolarHBondContact N-OG1 3.18Å
132D80Confident84.6Confident47 Ų4774 Ų7425%0.25138%0.379SS..EExtended strand (participates in β ladder)trans-69.7143178.5-15719.1000111.5Y153 G154D132-Y153 HydrophobicContact CB-CD2 4.03Å; D132-Y153 HydrophobicContact CB-CE2 4.29Å; D132-Y153 WeakPolarHBondContact OD2-CA 3.12Å; D132-G154 WeakPolarHBondContact OD1-CA 3.42Å; D132-G154 PolarHBondContact OD1-N 3.35Å
133F84.1Confident85Confident74 Ų7462.3 Ų62.333%0.32534%0.335SS..  trans-94111.3170.2179.9-98.5000108.6G123 T125 E135 E138G123-F133 WeakPolarHBondContact O-CB 3.08Å; G123-F133 PolarHBondContact O-N 2.03Å; T125-F133 HydrophobicContact CG2-CB 4.27Å; T125-F133 HydrophobicContact CG2-CD2 4.27Å; F133-E135 VanDerWaalsContact C-N 3.3Å; F133-E135 HydrophobicContact CD1-CG 3.74Å; F133-E135 HydrophobicContact CE1-CG 4.01Å; F133-E135 VanDerWaalsContact O-CD 3.25Å; F133-E135 PolarHBondContact O-N 3.19Å; F133-E135 VanDerWaalsContact O-OE2 3.14Å; F133-E138 HydrophobicContact CE1-CB 4.12Å; F133-E138 HydrophobicContact CE1-CG 4.19Å; F133-E138 HydrophobicContact CE2-CG 3.9Å; F133-E138 HydrophobicContact CZ-CB 3.75Å; F133-E138 HydrophobicContact CZ-CG 3.58Å
134E86.6Confident85.4Confident82 Ų8267.3 Ų67.338%0.38336%0.356SS..  trans-7477.7-174.6-60.1179.214200111.6C136 K137 E138 D151E134-C136 PolarHBondContact O-N 2.91Å; E134-K137 HydrophobicContact CB-CB 4.22Å; E134-K137 HydrophobicContact CB-CD 4.44Å; E134-K137 HydrophobicContact CB-CG 4.24Å; E134-K137 PolarHBondContact O-N 3.35Å; E134-K137 IonicContact OE1-NZ 3.3Å; E134-K137 PolarHBondContact OE1-NZ 2.83Å; E134-K137 WeakPolarHBondContact OE2-CD 3.33Å; E134-K137 WeakPolarHBondContact OE2-CE 3.22Å; E134-K137 IonicContact OE2-NZ 3.96Å; E134-K137 PolarHBondContact OE2-NZ 2.92Å; E134-E138 PolarHBondContact O-N 3.16Å; E134-E138 VanDerWaalsContact O-N 3.11Å; E134-D151 VanDerWaalsContact C-OD1 3.27Å; E134-D151 VanDerWaalsContact CA-OD1 3.27Å; E134-D151 WeakPolarHBondContact CA-OD1 3.17Å
135E87.5Confident85.6Confident23 Ų2370.4 Ų70.411%0.10738%0.377CS..Hα-helixtrans-53.9-38.5-176.3-76.894.3-173.300112.5G123 F133 K137 E138 Q139 L142 D151 S155 Y156G123-E135 VanDerWaalsContact CA-OE1 3.26Å; G123-E135 WeakPolarHBondContact CA-OE1 3.38Å; F133-E135 VanDerWaalsContact C-N 3.3Å; F133-E135 HydrophobicContact CD1-CG 3.74Å; F133-E135 HydrophobicContact CE1-CG 4.01Å; F133-E135 VanDerWaalsContact O-CD 3.25Å; F133-E135 PolarHBondContact O-N 3.19Å; F133-E135 VanDerWaalsContact O-OE2 3.14Å; E135-K137 VanDerWaalsContact C-N 3.27Å; E135-K137 PolarHBondContact O-N 3.27Å; E135-E138 PolarHBondContact O-N 2.03Å; E135-Q139 PolarHBondContact O-N 3.11Å; E135-L142 HydrophobicContact CB-CD2 4.26Å; E135-D151 PolarHBondContact N-OD1 3.31Å; E135-S155 WeakPolarHBondContact OE2-CA 3.15Å; E135-S155 VanDerWaalsContact OE2-O 3.12Å; E135-Y156 HydrophobicContact CB-CD1 4.07Å; E135-Y156 HydrophobicContact CB-CG 4.41Å; E135-Y156 HydrophobicContact CG-CD1 4.05Å
136C89.1Confident86Confident24 Ų2470 Ų7016%0.16237%0.371CS..Hα-helixtrans-68.4-25.8-178.4-63.40000113.1E134 C149 I150 D151E134-C136 PolarHBondContact O-N 2.91Å; C136-C149 WeakPolarHBondContact CA-SG 3.43Å; C136-C149 HydrophobicContact CB-CB 3.76Å; C136-C149 WeakPolarHBondContact CB-SG 3.16Å; C136-C149 WeakPolarHBondContact SG-CB 3.42Å; C136-C149 CovalentContact SG-SG 2.04Å; C136-C149 PolarHBondContact SG-SG 2.04Å; C136-I150 PolarHBondContact SG-N 2.82Å; C136-D151 HydrophobicContact CB-CB 4.37Å; C136-D151 PolarHBondContact N-OD1 3.48Å; C136-D151 PolarHBondContact SG-N 3.16Å; C136-D151 VanDerWaalsContact SG-N 3.37Å
137K87.1Confident86.3Confident137 Ų13768.1 Ų68.160%0.59635%0.352SS*.Hα-helixtrans-84-39174.9-65.2-165-155.8155.10111.5E134 E135E134-K137 HydrophobicContact CB-CB 4.22Å; E134-K137 HydrophobicContact CB-CD 4.44Å; E134-K137 HydrophobicContact CB-CG 4.24Å; E134-K137 PolarHBondContact O-N 3.35Å; E134-K137 IonicContact OE1-NZ 3.3Å; E134-K137 PolarHBondContact OE1-NZ 2.83Å; E134-K137 WeakPolarHBondContact OE2-CD 3.33Å; E134-K137 WeakPolarHBondContact OE2-CE 3.22Å; E134-K137 IonicContact OE2-NZ 3.96Å; E134-K137 PolarHBondContact OE2-NZ 2.92Å; E135-K137 VanDerWaalsContact C-N 3.27Å; E135-K137 PolarHBondContact O-N 3.27Å
138E88.5Confident86.8Confident127 Ų12769.4 Ų69.459%0.59336%0.357SS*.Hα-helixtrans-76.2-28.2-178.5-64.7-65.8149.800112.6F133 E134 E135F133-E138 HydrophobicContact CE1-CB 4.12Å; F133-E138 HydrophobicContact CE1-CG 4.19Å; F133-E138 HydrophobicContact CE2-CG 3.9Å; F133-E138 HydrophobicContact CZ-CB 3.75Å; F133-E138 HydrophobicContact CZ-CG 3.58Å; E134-E138 PolarHBondContact O-N 3.16Å; E134-E138 VanDerWaalsContact O-N 3.11Å; E135-E138 PolarHBondContact O-N 2.03Å
139Q89.4Confident87.1Confident105 Ų10567.4 Ų67.449%0.49135%0.351SS..  trans-129.177.2175.8-62.4-178.515.400111.1E135 S141 L142E135-Q139 PolarHBondContact O-N 3.11Å; Q139-S141 PolarHBondContact O-N 2.91Å; Q139-L142 HydrophobicContact CB-CB 4.17Å; Q139-L142 WeakPolarHBondContact O-CB 3.35Å; Q139-L142 PolarHBondContact O-N 2.83Å; Q139-L142 VanDerWaalsContact O-N 3.1Å
140P85.9Confident87.3Confident98 Ų9871.4 Ų71.464%0.63637%0.371SS*.THydrogen-bonded Turntrans-59.5-25.3-176.2-26.135.3000114.8L142P140-L142 VanDerWaalsContact C-N 3.34Å
141S89.2Confident87.4Confident90 Ų9069.8 Ų69.863%0.62936%0.363SS*.THydrogen-bonded Turntrans-884.9-178.864.70000114.4Q139 C143 Q144Q139-S141 PolarHBondContact O-N 2.91Å; S141-C143 VanDerWaalsContact C-N 3.31Å; S141-C143 PolarHBondContact O-N 2.91Å; S141-Q144 PolarHBondContact O-N 2.88Å; S141-Q144 VanDerWaalsContact O-N 3.09Å
142L90.2Very high87.4Confident19 Ų1969.7 Ų69.710%0.09936%0.359CS..THydrogen-bonded Turntrans-60.3-36.5-166.4-175.857.2000114.6E135 Q139 P140 Y156 N168E135-L142 HydrophobicContact CB-CD2 4.26Å; Q139-L142 HydrophobicContact CB-CB 4.17Å; Q139-L142 WeakPolarHBondContact O-CB 3.35Å; Q139-L142 PolarHBondContact O-N 2.83Å; Q139-L142 VanDerWaalsContact O-N 3.1Å; P140-L142 VanDerWaalsContact C-N 3.34Å; L142-Y156 HydrophobicContact CD1-CE2 4.16Å; L142-Y156 HydrophobicContact CD2-CD1 3.72Å; L142-Y156 HydrophobicContact CD2-CD2 3.47Å; L142-Y156 VanDerWaalsContact CD2-CD2 3.47Å; L142-Y156 HydrophobicContact CD2-CE1 3.67Å; L142-Y156 HydrophobicContact CD2-CE2 3.41Å; L142-Y156 VanDerWaalsContact CD2-CE2 3.41Å; L142-Y156 HydrophobicContact CD2-CG 3.63Å; L142-Y156 HydrophobicContact CG-CD2 4.02Å; L142-Y156 HydrophobicContact CG-CE1 4.43Å; L142-Y156 HydrophobicContact CG-CE2 3.56Å; L142-N168 WeakPolarHBondContact O-CB 3.5Å; L142-N168 PolarHBondContact O-ND2 3.25Å
143C92.2Very high87.3Confident1 Ų172.8 Ų72.81%0.00737%0.368CS..THydrogen-bonded Turntrans-108.16.3177.2-49.80000112.8S141 G147 C149 C158S141-C143 VanDerWaalsContact C-N 3.31Å; S141-C143 PolarHBondContact O-N 2.91Å; C143-G147 CarbonylContact C-O 3.48Å; C143-G147 CarbonylContact O-C 3.58Å; C143-G147 VanDerWaalsContact O-CA 3.25Å; C143-G147 WeakPolarHBondContact O-CA 3.41Å; C143-G147 PolarHBondContact O-N 3.05Å; C143-G147 VanDerWaalsContact O-O 3.08Å; C143-C149 HydrophobicContact CB-CB 4.32Å; C143-C149 WeakPolarHBondContact SG-CA 3.28Å; C143-C149 WeakPolarHBondContact SG-CB 3.37Å; C143-C158 VanDerWaalsContact CA-SG 3.59Å; C143-C158 HydrophobicContact CB-CB 3.58Å; C143-C158 WeakPolarHBondContact CB-SG 3.45Å; C143-C158 WeakPolarHBondContact SG-CA 3.18Å; C143-C158 WeakPolarHBondContact SG-CB 3.42Å; C143-C158 CovalentContact SG-SG 2.01Å; C143-C158 PolarHBondContact SG-SG 3.08Å
144Q90.3Very high86.9Confident116 Ų11670.4 Ų70.454%0.54236%0.364SS..  trans-90.9148.6-173.7-71.1-74.8-57.700110.4S141 G147S141-Q144 PolarHBondContact O-N 2.88Å; S141-Q144 VanDerWaalsContact O-N 3.09Å; Q144-G147 PolarHBondContact NE2-O 3.42Å
145P90.2Very high86.8Confident88 Ų8869 Ų6957%0.57136%0.363SS*.SBendcis-89-12.78.232.8-32.1000115G147P145-G147 PolarHBondContact O-N 3.1Å
146H91Very high86.7Confident49 Ų4970.9 Ų70.923%0.22737%0.37CS..SBendtrans-100.733.5-166-55.4-62.6000114.6C160 D161 W164 C169H146-C160 CarbonylContact O-C 3.45Å; H146-C160 WeakPolarHBondContact O-CA 3.28Å; H146-D161 VanDerWaalsContact C-OD2 3.29Å; H146-D161 VanDerWaalsContact CA-OD2 3.29Å; H146-D161 WeakPolarHBondContact CA-OD2 3.08Å; H146-D161 PolarHBondContact O-N 3.36Å; H146-W164 HydrophobicContact CB-CB 4.01Å; H146-W164 HydrophobicContact CB-CD2 3.51Å; H146-W164 HydrophobicContact CB-CE3 4.01Å; H146-W164 HydrophobicContact CB-CG 3.47Å; H146-W164 VanDerWaalsContact CB-CG 3.47Å; H146-W164 AromaticContact CD2-CD2 3.52Å; H146-W164 AromaticContact CD2-CE2 3.5Å; H146-W164 VanDerWaalsContact CD2-CE2 3.5Å; H146-W164 AromaticContact CD2-CE3 3.43Å; H146-W164 VanDerWaalsContact CD2-CE3 3.43Å; H146-W164 AromaticContact CD2-CH2 3.34Å; H146-W164 WeakPolarHBondContact CD2-CH2 3.48Å; H146-W164 AromaticContact CD2-CZ2 3.44Å; H146-W164 VanDerWaalsContact CD2-CZ2 3.44Å; H146-W164 WeakPolarHBondContact CD2-CZ2 3.48Å; H146-W164 AromaticContact CD2-CZ3 3.34Å; H146-W164 WeakPolarHBondContact CD2-CZ3 3.34Å; H146-W164 AromaticContact CE1-CE2 3.56Å; H146-W164 AromaticContact CE1-CH2 3.75Å; H146-W164 AromaticContact CE1-CZ2 3.23Å; H146-W164 WeakPolarHBondContact CE1-CZ2 3.36Å; H146-W164 AromaticContact CE1-NE1 3.98Å; H146-W164 AromaticContact CG-CD1 3.96Å; H146-W164 AromaticContact CG-CD2 3.36Å; H146-W164 AromaticContact CG-CE2 3.3Å; H146-W164 AromaticContact CG-CE3 3.76Å; H146-W164 AromaticContact CG-CG 3.83Å; H146-W164 AromaticContact CG-CZ2 3.69Å; H146-W164 AromaticContact CG-NE1 3.66Å; H146-W164 AromaticContact ND1-CD2 3.93Å; H146-W164 AromaticContact ND1-CE2 3.36Å; H146-W164 AromaticContact ND1-CZ2 3.58Å; H146-W164 AromaticContact ND1-NE1 3.45Å; H146-W164 PolarHBondContact ND1-NE1 3.24Å; H146-W164 AromaticContact NE2-CE2 3.7Å; H146-W164 AromaticContact NE2-CH2 3.17Å; H146-W164 WeakPolarHBondContact NE2-CH2 3.4Å; H146-W164 AromaticContact NE2-CZ2 3.19Å; H146-W164 WeakPolarHBondContact NE2-CZ2 2.97Å; H146-W164 AromaticContact NE2-CZ3 3.7Å; H146-C169 HydrophobicContact CB-CB 4.27Å; H146-C169 VanDerWaalsContact O-CB 3.24Å; H146-C169 WeakPolarHBondContact O-CB 3.31Å
147G90.9Very high86.5Confident3 Ų374.2 Ų74.23%0.03139%0.385CS..EExtended strand (participates in β ladder)trans-178.8162.3-178.100000115.8C143 Q144 P145 H159C143-G147 CarbonylContact C-O 3.48Å; C143-G147 CarbonylContact O-C 3.58Å; C143-G147 VanDerWaalsContact O-CA 3.25Å; C143-G147 WeakPolarHBondContact O-CA 3.41Å; C143-G147 PolarHBondContact O-N 3.05Å; C143-G147 VanDerWaalsContact O-O 3.08Å; Q144-G147 PolarHBondContact NE2-O 3.42Å; P145-G147 PolarHBondContact O-N 3.1Å; G147-H159 CarbonylContact C-O 3.49Å; G147-H159 WeakPolarHBondContact CA-O 3.36Å
148K90.4Very high86.6Confident151 Ų15168.5 Ų68.566%0.65736%0.362SS*.EExtended strand (participates in β ladder)trans-108.2124.3179.9-172.9176.6179.8-178.70110.7H159K148-H159 PolarHBondContact N-O 3.25Å; K148-H159 PolarHBondContact O-N 2.74Å
149C89.1Confident86.6Confident28 Ų2868.8 Ų68.819%0.18936%0.363CS..EExtended strand (participates in β ladder)trans-74.6130.7175.6-164.10000111C136 C143C136-C149 WeakPolarHBondContact CA-SG 3.43Å; C136-C149 HydrophobicContact CB-CB 3.76Å; C136-C149 WeakPolarHBondContact CB-SG 3.16Å; C136-C149 WeakPolarHBondContact SG-CB 3.42Å; C136-C149 CovalentContact SG-SG 2.04Å; C136-C149 PolarHBondContact SG-SG 2.04Å; C143-C149 HydrophobicContact CB-CB 4.32Å; C143-C149 WeakPolarHBondContact SG-CA 3.28Å; C143-C149 WeakPolarHBondContact SG-CB 3.37Å
150I84.2Confident86.6Confident85 Ų8565.1 Ų65.144%0.43635%0.349SS..EExtended strand (participates in β ladder)trans-122.2120172.4-55.5174.7000107.7C136 Y156 I157 H159C136-I150 PolarHBondContact SG-N 2.82Å; I150-Y156 CarbonylContact O-C 3.53Å; I150-Y156 WeakPolarHBondContact O-CA 3.47Å; I150-I157 PolarHBondContact N-O 2.94Å; I150-I157 PolarHBondContact O-N 3.39Å; I150-H159 HydrophobicContact CD1-CB 4.47Å
151D81.7Confident86.7Confident52 Ų5263.9 Ų63.928%0.27834%0.337SS..EExtended strand (participates in β ladder)trans-75.3133178.4-151.271.9000109.6E134 E135 C136E134-D151 VanDerWaalsContact C-OD1 3.27Å; E134-D151 VanDerWaalsContact CA-OD1 3.27Å; E134-D151 WeakPolarHBondContact CA-OD1 3.17Å; E135-D151 PolarHBondContact N-OD1 3.31Å; C136-D151 HydrophobicContact CB-CB 4.37Å; C136-D151 PolarHBondContact N-OD1 3.48Å; C136-D151 PolarHBondContact SG-N 3.16Å; C136-D151 VanDerWaalsContact SG-N 3.37Å
152I78Confident86.5Confident65 Ų6565.4 Ų65.433%0.33335%0.345SS..EExtended strand (participates in β ladder)trans-133.6152176.860.9161.9000109.5G154 S155 I157I152-G154 PolarHBondContact O-N 3.45Å; I152-S155 CarbonylContact C-O 3.17Å; I152-S155 VanDerWaalsContact CG1-C 3.46Å; I152-S155 WeakPolarHBondContact CG1-O 3.46Å; I152-S155 PolarHBondContact N-O 2.86Å; I152-S155 CarbonylContact O-C 3.36Å; I152-S155 PolarHBondContact O-N 2.83Å; I152-I157 HydrophobicContact CD1-CD1 3.86Å; I152-I157 HydrophobicContact CD1-CG1 3.82Å; I152-I157 HydrophobicContact CG1-CG1 4.4Å; I152-I157 HydrophobicContact CG2-CD1 4.31Å
153Y76.9Confident86.3Confident112 Ų11265 Ų6544%0.43935%0.345SS..THydrogen-bonded Turntrans-54.1110.4-177.5-168.8-97.7000113.8L124 D130 D132L124-Y153 HydrophobicContact CD2-CD1 4.34Å; L124-Y153 HydrophobicContact CD2-CE1 3.84Å; L124-Y153 HydrophobicContact CD2-CE2 4.17Å; D130-Y153 WeakPolarHBondContact CA-OH 3.16Å; D130-Y153 WeakPolarHBondContact O-CE2 3.28Å; D130-Y153 PolarHBondContact O-OH 2.81Å; D132-Y153 HydrophobicContact CB-CD2 4.03Å; D132-Y153 HydrophobicContact CB-CE2 4.29Å; D132-Y153 WeakPolarHBondContact OD2-CA 3.12Å
154G76.6Confident86.3Confident23 Ų2366.6 Ų66.624%0.23735%0.351CS..THydrogen-bonded Turntrans82.110.5-178.600000115.9D132 I152D132-G154 WeakPolarHBondContact OD1-CA 3.42Å; D132-G154 PolarHBondContact OD1-N 3.35Å; I152-G154 PolarHBondContact O-N 3.45Å
155S83.7Confident86.2Confident53 Ų5364.2 Ų64.237%0.37134%0.344SS..EExtended strand (participates in β ladder)trans-170.2-170-179.6-151.20000113.9E135 I152E135-S155 WeakPolarHBondContact OE2-CA 3.15Å; E135-S155 VanDerWaalsContact OE2-O 3.12Å; I152-S155 CarbonylContact C-O 3.17Å; I152-S155 VanDerWaalsContact CG1-C 3.46Å; I152-S155 WeakPolarHBondContact CG1-O 3.46Å; I152-S155 PolarHBondContact N-O 2.86Å; I152-S155 CarbonylContact O-C 3.36Å; I152-S155 PolarHBondContact O-N 2.83Å
156Y86.3Confident86.1Confident62 Ų6261.3 Ų61.324%0.24333%0.33CS..EExtended strand (participates in β ladder)trans-135.8158.9172.168.2-79.8000110.9E135 L142 I150 N168E135-Y156 HydrophobicContact CB-CD1 4.07Å; E135-Y156 HydrophobicContact CB-CG 4.41Å; E135-Y156 HydrophobicContact CG-CD1 4.05Å; L142-Y156 HydrophobicContact CD1-CE2 4.16Å; L142-Y156 HydrophobicContact CD2-CD1 3.72Å; L142-Y156 HydrophobicContact CD2-CD2 3.47Å; L142-Y156 VanDerWaalsContact CD2-CD2 3.47Å; L142-Y156 HydrophobicContact CD2-CE1 3.67Å; L142-Y156 HydrophobicContact CD2-CE2 3.41Å; L142-Y156 VanDerWaalsContact CD2-CE2 3.41Å; L142-Y156 HydrophobicContact CD2-CG 3.63Å; L142-Y156 HydrophobicContact CG-CD2 4.02Å; L142-Y156 HydrophobicContact CG-CE1 4.43Å; L142-Y156 HydrophobicContact CG-CE2 3.56Å; I150-Y156 CarbonylContact O-C 3.53Å; I150-Y156 WeakPolarHBondContact O-CA 3.47Å; Y156-N168 PolarHBondContact OH-OD1 3.3Å
157I85.4Confident85.8Confident95 Ų9563 Ų6349%0.48735%0.348SS..EExtended strand (participates in β ladder)trans-126.1130.7169.7-62.3175.8000108.2I150 I152I150-I157 PolarHBondContact N-O 2.94Å; I150-I157 PolarHBondContact O-N 3.39Å; I152-I157 HydrophobicContact CD1-CD1 3.86Å; I152-I157 HydrophobicContact CD1-CG1 3.82Å; I152-I157 HydrophobicContact CG1-CG1 4.4Å; I152-I157 HydrophobicContact CG2-CD1 4.31Å
158C88.7Confident85.8Confident16 Ų1664.9 Ų64.911%0.10836%0.357CS..EExtended strand (participates in β ladder)trans-89.5122168.1-62.20000110.2C143 S167 C169C143-C158 VanDerWaalsContact CA-SG 3.59Å; C143-C158 HydrophobicContact CB-CB 3.58Å; C143-C158 WeakPolarHBondContact CB-SG 3.45Å; C143-C158 WeakPolarHBondContact SG-CA 3.18Å; C143-C158 WeakPolarHBondContact SG-CB 3.42Å; C143-C158 CovalentContact SG-SG 2.01Å; C143-C158 PolarHBondContact SG-SG 3.08Å; C158-S167 WeakPolarHBondContact CB-O 3.16Å; C158-S167 PolarHBondContact SG-O 2.98Å; C158-C169 VanDerWaalsContact CB-SG 3.53Å
159H89Confident85.9Confident133 Ų13357.8 Ų57.862%0.61633%0.326SS*.EExtended strand (participates in β ladder)trans-85.5109164.7-172.871.9000108.5G147 K148 I150G147-H159 CarbonylContact C-O 3.49Å; G147-H159 WeakPolarHBondContact CA-O 3.36Å; K148-H159 PolarHBondContact N-O 3.25Å; K148-H159 PolarHBondContact O-N 2.74Å; I150-H159 HydrophobicContact CD1-CB 4.47Å
160C88.7Confident86Confident28 Ų2861 Ų6119%0.18934%0.339CS..EExtended strand (participates in β ladder)trans-78.3144.7-176.9-54.60000112.1H146 W164 C169H146-C160 CarbonylContact O-C 3.45Å; H146-C160 WeakPolarHBondContact O-CA 3.28Å; C160-W164 HydrophobicContact CB-CB 4.1Å; C160-W164 WeakPolarHBondContact CB-O 3.05Å; C160-C169 WeakPolarHBondContact CA-SG 3.47Å; C160-C169 HydrophobicContact CB-CB 3.68Å; C160-C169 WeakPolarHBondContact CB-SG 3.38Å; C160-C169 PolarHBondContact N-SG 2.98Å; C160-C169 WeakPolarHBondContact SG-CA 3.04Å; C160-C169 WeakPolarHBondContact SG-CB 3Å; C160-C169 CovalentContact SG-SG 2.04Å; C160-C169 PolarHBondContact SG-SG 3.26Å
161D88.3Confident86.2Confident72 Ų7262.8 Ų62.839%0.38534%0.343SS..PPolyproline II helixtrans-61.3151.9169.9-66.3-26.6000109.7H146 G163 W164H146-D161 VanDerWaalsContact C-OD2 3.29Å; H146-D161 VanDerWaalsContact CA-OD2 3.29Å; H146-D161 WeakPolarHBondContact CA-OD2 3.08Å; H146-D161 PolarHBondContact O-N 3.36Å; D161-G163 PolarHBondContact O-N 3.21Å; D161-W164 PolarHBondContact O-N 3.19Å
162P85.3Confident86.6Confident123 Ų12362.6 Ų62.680%0.79934%0.342SS*.THydrogen-bonded Turntrans-52133175.2-25.534.4000111.4
163G86.6Confident87.1Confident9 Ų962.1 Ų62.19%0.09334%0.34CS..THydrogen-bonded Turntrans90.31.7-175.200000114.9D161 L173D161-G163 PolarHBondContact O-N 3.21Å; G163-L173 VanDerWaalsContact O-CB 3.26Å; G163-L173 WeakPolarHBondContact O-CB 3.31Å; G163-L173 PolarHBondContact O-N 3.13Å
164W91.2Very high87.6Confident35 Ų3558.6 Ų58.613%0.13333%0.329CS..EExtended strand (participates in β ladder)trans-124.1147.7-179.6-62.985000112.8H146 C160 D161 C169 K171 D172 D193H146-W164 HydrophobicContact CB-CB 4.01Å; H146-W164 HydrophobicContact CB-CD2 3.51Å; H146-W164 HydrophobicContact CB-CE3 4.01Å; H146-W164 HydrophobicContact CB-CG 3.47Å; H146-W164 VanDerWaalsContact CB-CG 3.47Å; H146-W164 AromaticContact CD2-CD2 3.52Å; H146-W164 AromaticContact CD2-CE2 3.5Å; H146-W164 VanDerWaalsContact CD2-CE2 3.5Å; H146-W164 AromaticContact CD2-CE3 3.43Å; H146-W164 VanDerWaalsContact CD2-CE3 3.43Å; H146-W164 AromaticContact CD2-CH2 3.34Å; H146-W164 WeakPolarHBondContact CD2-CH2 3.48Å; H146-W164 AromaticContact CD2-CZ2 3.44Å; H146-W164 VanDerWaalsContact CD2-CZ2 3.44Å; H146-W164 WeakPolarHBondContact CD2-CZ2 3.48Å; H146-W164 AromaticContact CD2-CZ3 3.34Å; H146-W164 WeakPolarHBondContact CD2-CZ3 3.34Å; H146-W164 AromaticContact CE1-CE2 3.56Å; H146-W164 AromaticContact CE1-CH2 3.75Å; H146-W164 AromaticContact CE1-CZ2 3.23Å; H146-W164 WeakPolarHBondContact CE1-CZ2 3.36Å; H146-W164 AromaticContact CE1-NE1 3.98Å; H146-W164 AromaticContact CG-CD1 3.96Å; H146-W164 AromaticContact CG-CD2 3.36Å; H146-W164 AromaticContact CG-CE2 3.3Å; H146-W164 AromaticContact CG-CE3 3.76Å; H146-W164 AromaticContact CG-CG 3.83Å; H146-W164 AromaticContact CG-CZ2 3.69Å; H146-W164 AromaticContact CG-NE1 3.66Å; H146-W164 AromaticContact ND1-CD2 3.93Å; H146-W164 AromaticContact ND1-CE2 3.36Å; H146-W164 AromaticContact ND1-CZ2 3.58Å; H146-W164 AromaticContact ND1-NE1 3.45Å; H146-W164 PolarHBondContact ND1-NE1 3.24Å; H146-W164 AromaticContact NE2-CE2 3.7Å; H146-W164 AromaticContact NE2-CH2 3.17Å; H146-W164 WeakPolarHBondContact NE2-CH2 3.4Å; H146-W164 AromaticContact NE2-CZ2 3.19Å; H146-W164 WeakPolarHBondContact NE2-CZ2 2.97Å; H146-W164 AromaticContact NE2-CZ3 3.7Å; C160-W164 HydrophobicContact CB-CB 4.1Å; C160-W164 WeakPolarHBondContact CB-O 3.05Å; D161-W164 PolarHBondContact O-N 3.19Å; W164-C169 HydrophobicContact CB-CB 4.47Å; W164-K171 CarbonylContact C-O 3.26Å; W164-K171 WeakPolarHBondContact CA-O 3.39Å; W164-D172 HydrophobicContact CZ3-CB 4.39Å; W164-D193 VanDerWaalsContact CH2-CG 3.46Å; W164-D193 WeakPolarHBondContact CH2-OD1 3.47Å; W164-D193 VanDerWaalsContact CH2-OD2 3.3Å; W164-D193 WeakPolarHBondContact CH2-OD2 3.44Å; W164-D193 WeakPolarHBondContact CZ2-OD2 3.3Å
165T87.8Confident88.1Confident67 Ų6758.3 Ų58.341%0.41132%0.321SS..EExtended strand (participates in β ladder)trans-144.6177.1179.9-163.60000111.1C169 E170 K171T165-C169 CarbonylContact O-C 3.26Å; T165-C169 WeakPolarHBondContact O-CA 3.15Å; T165-E170 PolarHBondContact O-N 3.49Å; T165-K171 HydrophobicContact CG2-CB 3.82Å; T165-K171 PolarHBondContact N-O 3.48Å; T165-K171 WeakPolarHBondContact O-CB 3.44Å; T165-K171 PolarHBondContact O-N 2.98Å
166G87.7Confident88.3Confident27 Ų2757.6 Ų57.628%0.27832%0.316SS..SBendtrans105.7168.2-171.900000112.5N168G166-N168 PolarHBondContact O-N 2.04Å
167S86.1Confident88.2Confident84 Ų8462.8 Ų62.859%0.58734%0.34SS*.SBendtrans-69.3-26.6-179.558.10000111.9C158 E170C158-S167 WeakPolarHBondContact CB-O 3.16Å; C158-S167 PolarHBondContact SG-O 2.98Å; S167-E170 PolarHBondContact N-OE2 3.36Å
168N91Very high88Confident43 Ų4361 Ų6123%0.2334%0.336CS..SBendtrans-120.514.2-176.3-64.429000111.7L142 Y156 G166 E170L142-N168 WeakPolarHBondContact O-CB 3.5Å; L142-N168 PolarHBondContact O-ND2 3.25Å; Y156-N168 PolarHBondContact OH-OD1 3.3Å; G166-N168 PolarHBondContact O-N 2.04Å; N168-E170 VanDerWaalsContact C-N 3.26Å; N168-E170 WeakPolarHBondContact CA-OE2 3.26Å; N168-E170 WeakPolarHBondContact CB-OE2 3.48Å; N168-E170 PolarHBondContact N-OE2 3.1Å; N168-E170 PolarHBondContact O-N 2.95Å
169C91.8Very high87.2Confident2 Ų263.1 Ų63.11%0.01436%0.36CS..SBendtrans60.534.1-175.8-46.90000113.5H146 C158 C160 W164 T165H146-C169 HydrophobicContact CB-CB 4.27Å; H146-C169 VanDerWaalsContact O-CB 3.24Å; H146-C169 WeakPolarHBondContact O-CB 3.31Å; C158-C169 VanDerWaalsContact CB-SG 3.53Å; C160-C169 WeakPolarHBondContact CA-SG 3.47Å; C160-C169 HydrophobicContact CB-CB 3.68Å; C160-C169 WeakPolarHBondContact CB-SG 3.38Å; C160-C169 PolarHBondContact N-SG 2.98Å; C160-C169 WeakPolarHBondContact SG-CA 3.04Å; C160-C169 WeakPolarHBondContact SG-CB 3Å; C160-C169 CovalentContact SG-SG 2.04Å; C160-C169 PolarHBondContact SG-SG 3.26Å; W164-C169 HydrophobicContact CB-CB 4.47Å; T165-C169 CarbonylContact O-C 3.26Å; T165-C169 WeakPolarHBondContact O-CA 3.15Å
170E90.9Very high86.4Confident96 Ų9663.9 Ų63.945%0.44936%0.364SS..  trans-90-7.5-175.175.5-70.8170.800114.4T165 S167 N168T165-E170 PolarHBondContact O-N 3.49Å; S167-E170 PolarHBondContact N-OE2 3.36Å; N168-E170 VanDerWaalsContact C-N 3.26Å; N168-E170 WeakPolarHBondContact CA-OE2 3.26Å; N168-E170 WeakPolarHBondContact CB-OE2 3.48Å; N168-E170 PolarHBondContact N-OE2 3.1Å; N168-E170 PolarHBondContact O-N 2.95Å
171K89.5Confident86Confident121 Ų12163.4 Ų63.453%0.52636%0.36SS..EExtended strand (participates in β ladder)trans-114.2128.5-175.9-58.9177.8-175168.20110.2W164 T165W164-K171 CarbonylContact C-O 3.26Å; W164-K171 WeakPolarHBondContact CA-O 3.39Å; T165-K171 HydrophobicContact CG2-CB 3.82Å; T165-K171 PolarHBondContact N-O 3.48Å; T165-K171 WeakPolarHBondContact O-CB 3.44Å; T165-K171 PolarHBondContact O-N 2.98Å
172D90Very high85.7Confident48 Ų4863.9 Ų63.926%0.25737%0.366SS..EExtended strand (participates in β ladder)trans-62.9136.1166.717755.7000111W164 N191 G194W164-D172 HydrophobicContact CZ3-CB 4.39Å; D172-N191 PolarHBondContact OD2-ND2 3.34Å; D172-G194 PolarHBondContact OD1-N 2.94Å
173L87.9Confident85.8Confident55 Ų5558.8 Ų58.829%0.28833%0.333SS..  trans-90.7107.4176.7177.868.2000109.3G163 E175G163-L173 VanDerWaalsContact O-CB 3.26Å; G163-L173 WeakPolarHBondContact O-CB 3.31Å; G163-L173 PolarHBondContact O-N 3.13Å; L173-E175 PolarHBondContact O-N 3.31Å
174D87.7Confident85.8Confident38 Ų3861.4 Ų61.420%0.20334%0.342CS..  trans-67.694.3176.2-173.3-23.7000111.7C176 K177 S178 N191D174-C176 PolarHBondContact O-N 2.99Å; D174-C176 WeakPolarHBondContact OD1-CB 3.49Å; D174-C176 PolarHBondContact OD1-N 3.11Å; D174-C176 VanDerWaalsContact OD1-N 3.17Å; D174-K177 HydrophobicContact CB-CB 4.25Å; D174-K177 PolarHBondContact O-N 3.33Å; D174-K177 VanDerWaalsContact O-N 3.07Å; D174-K177 PolarHBondContact OD1-N 3.18Å; D174-K177 VanDerWaalsContact OD1-N 3.09Å; D174-K177 WeakPolarHBondContact OD2-CD 3.27Å; D174-K177 WeakPolarHBondContact OD2-CE 3.46Å; D174-K177 WeakPolarHBondContact OD2-CG 3.39Å; D174-K177 IonicContact OD2-NZ 3.78Å; D174-K177 PolarHBondContact OD2-NZ 3.47Å; D174-S178 PolarHBondContact O-N 2.6Å; D174-N191 WeakPolarHBondContact CA-OD1 2.98Å; D174-N191 WeakPolarHBondContact OD1-CB 3.43Å
175E86.4Confident85.4Confident17 Ų1763 Ų638%0.07935%0.353CS..Hα-helixtrans-70.5-21.1-175.4-5599155.600112.8L173 K177 S178 V181 N191 S195 Y196L173-E175 PolarHBondContact O-N 3.31Å; E175-K177 VanDerWaalsContact C-N 3.28Å; E175-K177 PolarHBondContact O-N 3.37Å; E175-S178 WeakPolarHBondContact CA-OG 3.13Å; E175-S178 PolarHBondContact O-OG 3.25Å; E175-V181 HydrophobicContact CB-CB 4.3Å; E175-V181 HydrophobicContact CB-CG2 3.68Å; E175-N191 PolarHBondContact N-OD1 3.26Å; E175-N191 PolarHBondContact OE2-OD1 2.68Å; E175-N191 VanDerWaalsContact OE2-OD1 3.12Å; E175-S195 WeakPolarHBondContact OE1-CA 3.42Å; E175-S195 VanDerWaalsContact OE2-O 3.06Å; E175-Y196 HydrophobicContact CB-CD1 4.2Å; E175-Y196 HydrophobicContact CG-CD1 4.46Å
176C87.8Confident85.1Confident39 Ų3963 Ų6326%0.26437%0.366SS..Hα-helixtrans-71.1-25.2173.4-60.60000112D174 C189 I190 N191D174-C176 PolarHBondContact O-N 2.99Å; D174-C176 WeakPolarHBondContact OD1-CB 3.49Å; D174-C176 PolarHBondContact OD1-N 3.11Å; D174-C176 VanDerWaalsContact OD1-N 3.17Å; C176-C189 VanDerWaalsContact CA-SG 3.53Å; C176-C189 HydrophobicContact CB-CB 3.85Å; C176-C189 WeakPolarHBondContact CB-SG 3.14Å; C176-C189 WeakPolarHBondContact SG-CB 3.47Å; C176-C189 CovalentContact SG-SG 2.05Å; C176-C189 PolarHBondContact SG-SG 3.37Å; C176-I190 PolarHBondContact SG-N 3.45Å; C176-I190 VanDerWaalsContact SG-N 3.44Å; C176-N191 PolarHBondContact SG-N 3.03Å; C176-N191 VanDerWaalsContact SG-N 3.41Å
177K84.9Confident85Confident170 Ų17062.4 Ų62.474%0.73936%0.36SS*.Hα-helixtrans-98.4-22.4174-68-170.4-170.9105.20114D174 E175 G179D174-K177 HydrophobicContact CB-CB 4.25Å; D174-K177 PolarHBondContact O-N 3.33Å; D174-K177 VanDerWaalsContact O-N 3.07Å; D174-K177 PolarHBondContact OD1-N 3.18Å; D174-K177 VanDerWaalsContact OD1-N 3.09Å; D174-K177 WeakPolarHBondContact OD2-CD 3.27Å; D174-K177 WeakPolarHBondContact OD2-CE 3.46Å; D174-K177 WeakPolarHBondContact OD2-CG 3.39Å; D174-K177 IonicContact OD2-NZ 3.78Å; D174-K177 PolarHBondContact OD2-NZ 3.47Å; E175-K177 VanDerWaalsContact C-N 3.28Å; E175-K177 PolarHBondContact O-N 3.37Å; K177-G179 PolarHBondContact O-N 2.75Å
178S80.1Confident85.3Confident57 Ų5763.2 Ų63.240%0.39936%0.358SS..Hα-helixtrans-65.9-22.5179.976.60000112.8D174 E175 E180D174-S178 PolarHBondContact O-N 2.6Å; E175-S178 WeakPolarHBondContact CA-OG 3.13Å; E175-S178 PolarHBondContact O-OG 3.25Å; S178-E180 VanDerWaalsContact C-N 3.26Å; S178-E180 WeakPolarHBondContact OG-CB 3.44Å; S178-E180 PolarHBondContact OG-N 3.07Å
179G71.8Confident85.3Confident61 Ų6162.7 Ų62.763%0.62936%0.357SS*.SBendtrans80.63.1-17600000113.8K177K177-G179 PolarHBondContact O-N 2.75Å
180E73.6Confident85.3Confident150 Ų15066.3 Ų66.370%0.70138%0.376SS*.SBendtrans-77.2-27.1177.9-168.8168.3-170.200112.2S178S178-E180 VanDerWaalsContact C-N 3.26Å; S178-E180 WeakPolarHBondContact OG-CB 3.44Å; S178-E180 PolarHBondContact OG-N 3.07Å
181V79.3Confident85.3Confident17 Ų1764 Ų6410%0.10337%0.366CS..  trans-111.5128.9-177.7173.80000110.8E175 Y196E175-V181 HydrophobicContact CB-CB 4.3Å; E175-V181 HydrophobicContact CB-CG2 3.68Å; V181-Y196 HydrophobicContact CB-CD1 4.4Å; V181-Y196 HydrophobicContact CB-CD2 4.45Å; V181-Y196 HydrophobicContact CB-CE1 4.28Å; V181-Y196 HydrophobicContact CB-CE2 4.34Å; V181-Y196 HydrophobicContact CB-CG 4.45Å; V181-Y196 HydrophobicContact CG1-CD1 4.14Å; V181-Y196 HydrophobicContact CG1-CD2 3.41Å; V181-Y196 VanDerWaalsContact CG1-CD2 3.41Å; V181-Y196 HydrophobicContact CG1-CE1 3.98Å; V181-Y196 HydrophobicContact CG1-CE2 3.22Å; V181-Y196 HydrophobicContact CG1-CG 3.85Å; V181-Y196 HydrophobicContact CG2-CD1 3.55Å; V181-Y196 HydrophobicContact CG2-CD2 4.39Å; V181-Y196 HydrophobicContact CG2-CE1 3.29Å; V181-Y196 HydrophobicContact CG2-CE2 4.18Å; V181-Y196 HydrophobicContact CG2-CG 4.08Å
182V83.1Confident85.3Confident82 Ų8260.8 Ų60.850%0.49736%0.357SS..  trans-123121.4171.3-177.40000108.6F184V182-F184 HydrophobicContact CB-CE2 4.02Å; V182-F184 HydrophobicContact CB-CZ 4.2Å; V182-F184 HydrophobicContact CG1-CE2 4.28Å; V182-F184 HydrophobicContact CG1-CZ 4.29Å; V182-F184 WeakPolarHBondContact O-CD2 3.39Å; V182-F184 WeakPolarHBondContact O-CE2 3.31Å; V182-F184 PolarHBondContact O-N 2.87Å
183C87.1Confident85.2Confident16 Ų1664.3 Ų64.311%0.10838%0.375CS..  trans-80.2116.2167-570000108.5G187 C189 C198C183-G187 VanDerWaalsContact CB-O 3.25Å; C183-G187 WeakPolarHBondContact CB-O 3.31Å; C183-C189 WeakPolarHBondContact SG-CA 3.24Å; C183-C189 WeakPolarHBondContact SG-CB 3.5Å; C183-C198 VanDerWaalsContact CA-SG 3.55Å; C183-C198 HydrophobicContact CB-CB 3.77Å; C183-C198 WeakPolarHBondContact CB-SG 3.03Å; C183-C198 VanDerWaalsContact SG-CA 3.6Å; C183-C198 WeakPolarHBondContact SG-CB 3.02Å; C183-C198 CovalentContact SG-SG 2.03Å; C183-C198 PolarHBondContact SG-SG 2.82Å
184F85.5Confident85.1Confident65 Ų6562.6 Ų62.629%0.28537%0.371SS..  trans-76.5166.2-175.4-70.7-95.5000111.2V182 G186 G187 Q208 C209 R210V182-F184 HydrophobicContact CB-CE2 4.02Å; V182-F184 HydrophobicContact CB-CZ 4.2Å; V182-F184 HydrophobicContact CG1-CE2 4.28Å; V182-F184 HydrophobicContact CG1-CZ 4.29Å; V182-F184 WeakPolarHBondContact O-CD2 3.39Å; V182-F184 WeakPolarHBondContact O-CE2 3.31Å; V182-F184 PolarHBondContact O-N 2.87Å; F184-G186 VanDerWaalsContact C-N 3.25Å; F184-G186 PolarHBondContact O-N 3.47Å; F184-G186 VanDerWaalsContact O-N 3.14Å; F184-G187 PolarHBondContact O-N 2.89Å; F184-Q208 HydrophobicContact CD2-CB 4.21Å; F184-Q208 PolarHBondContact N-O 2.85Å; F184-C209 WeakPolarHBondContact O-CB 3.03Å; F184-R210 HydrophobicContact CB-CG 4Å; F184-R210 HydrophobicContact CD2-CG 3.52Å; F184-R210 HydrophobicContact CE2-CG 4.25Å; F184-R210 VanDerWaalsContact CE2-CZ 3.47Å; F184-R210 HydrophobicContact CG-CG 3.77Å
185N83.3Confident85.2Confident69 Ų6962.4 Ų62.437%0.36937%0.373SS..THydrogen-bonded Turntrans55.836.1169.9-54-50.6000115.1G187 T201 W204 C209N185-G187 VanDerWaalsContact C-N 3.31Å; N185-T201 PolarHBondContact O-OG1 3.45Å; N185-W204 HydrophobicContact CB-CD2 3.56Å; N185-W204 HydrophobicContact CB-CE3 4.23Å; N185-W204 HydrophobicContact CB-CG 3.74Å; N185-W204 HydrophobicContact CB-CH2 4.36Å; N185-W204 HydrophobicContact CB-CZ2 3.8Å; N185-W204 VanDerWaalsContact CG-CD2 3.5Å; N185-W204 VanDerWaalsContact ND2-CD2 3.27Å; N185-W204 VanDerWaalsContact ND2-CH2 3.28Å; N185-W204 WeakPolarHBondContact ND2-CH2 3.05Å; N185-W204 WeakPolarHBondContact ND2-CZ3 2.98Å; N185-W204 WeakPolarHBondContact OD1-CH2 3.49Å; N185-W204 WeakPolarHBondContact OD1-CZ2 3.41Å; N185-C209 PolarHBondContact ND2-O 2.89Å
186G81Confident85.3Confident67 Ų6763.1 Ų63.169%0.69138%0.375SS*.THydrogen-bonded Turntrans76.115.9-179.500000114.2F184F184-G186 VanDerWaalsContact C-N 3.25Å; F184-G186 PolarHBondContact O-N 3.47Å; F184-G186 VanDerWaalsContact O-N 3.14Å
187G87.4Confident85.4Confident14 Ų1464.8 Ų64.814%0.14438%0.384CS..PPolyproline II helixtrans-63.814617300000112C183 F184 N185 T199C183-G187 VanDerWaalsContact CB-O 3.25Å; C183-G187 WeakPolarHBondContact CB-O 3.31Å; F184-G187 PolarHBondContact O-N 2.89Å; N185-G187 VanDerWaalsContact C-N 3.31Å; G187-T199 CarbonylContact C-O 3.43Å; G187-T199 WeakPolarHBondContact CA-O 3.06Å
188N90.7Very high85.8Confident101 Ų10157.3 Ų57.354%0.5435%0.353SS..EExtended strand (participates in β ladder)trans-99.8126178.5178.350.9000110.8C198 T199N188-C198 WeakPolarHBondContact O-CA 3.31Å; N188-T199 WeakPolarHBondContact CB-OG1 3.2Å; N188-T199 PolarHBondContact N-O 3.28Å; N188-T199 PolarHBondContact O-N 2.88Å; N188-T199 PolarHBondContact O-OG1 3.21Å
189C92.6Very high86.2Confident32 Ų3257.9 Ų57.922%0.21635%0.354CS..EExtended strand (participates in β ladder)trans-83.9130.9-179.6-167.40000110.9C176 C183C176-C189 VanDerWaalsContact CA-SG 3.53Å; C176-C189 HydrophobicContact CB-CB 3.85Å; C176-C189 WeakPolarHBondContact CB-SG 3.14Å; C176-C189 WeakPolarHBondContact SG-CB 3.47Å; C176-C189 CovalentContact SG-SG 2.05Å; C176-C189 PolarHBondContact SG-SG 3.37Å; C183-C189 WeakPolarHBondContact SG-CA 3.24Å; C183-C189 WeakPolarHBondContact SG-CB 3.5Å
190I90.8Very high87Confident78 Ų7857.1 Ų57.140%0.434%0.339SS..EExtended strand (participates in β ladder)trans-124.4120.3175.6-55.5174.5000108C176 Y196 T197 T199C176-I190 PolarHBondContact SG-N 3.45Å; C176-I190 VanDerWaalsContact SG-N 3.44Å; I190-Y196 CarbonylContact O-C 3.53Å; I190-Y196 WeakPolarHBondContact O-CA 3.41Å; I190-T197 PolarHBondContact N-O 2.71Å; I190-T197 PolarHBondContact O-N 3.06Å; I190-T199 HydrophobicContact CD1-CG2 4Å
191N90.2Very high87.5Confident48 Ų4853 Ų5326%0.25732%0.324SS..EExtended strand (participates in β ladder)trans-72.5138.8174.4-17251.9000110.9D172 D174 E175 C176 S195D172-N191 PolarHBondContact OD2-ND2 3.34Å; D174-N191 WeakPolarHBondContact CA-OD1 2.98Å; D174-N191 WeakPolarHBondContact OD1-CB 3.43Å; E175-N191 PolarHBondContact N-OD1 3.26Å; E175-N191 PolarHBondContact OE2-OD1 2.68Å; E175-N191 VanDerWaalsContact OE2-OD1 3.12Å; C176-N191 PolarHBondContact SG-N 3.03Å; C176-N191 VanDerWaalsContact SG-N 3.41Å; N191-S195 PolarHBondContact OD1-O 3.09Å
192T89.5Confident87.4Confident53 Ų5360.9 Ų60.933%0.32536%0.36SS..EExtended strand (participates in β ladder)trans-131.5158.7177.853.80000109.2G194 S195 Y196T192-G194 PolarHBondContact O-N 3.17Å; T192-S195 CarbonylContact C-O 3.45Å; T192-S195 VanDerWaalsContact C-O 3.27Å; T192-S195 VanDerWaalsContact CA-O 3.28Å; T192-S195 WeakPolarHBondContact CA-O 3.23Å; T192-S195 WeakPolarHBondContact CB-O 3.28Å; T192-S195 PolarHBondContact N-O 3.37Å; T192-S195 CarbonylContact O-C 3.44Å; T192-S195 PolarHBondContact O-N 3.29Å; T192-S195 PolarHBondContact OG1-O 3.23Å; T192-Y196 PolarHBondContact OG1-N 3.16Å
193D89.2Confident87Confident121 Ų12162 Ų6265%0.64736%0.358SS*.THydrogen-bonded Turntrans-61.9113-178-164.363000111.1W164 S195W164-D193 VanDerWaalsContact CH2-CG 3.46Å; W164-D193 WeakPolarHBondContact CH2-OD1 3.47Å; W164-D193 VanDerWaalsContact CH2-OD2 3.3Å; W164-D193 WeakPolarHBondContact CH2-OD2 3.44Å; W164-D193 WeakPolarHBondContact CZ2-OD2 3.3Å; D193-S195 VanDerWaalsContact C-N 3.32Å; D193-S195 PolarHBondContact O-N 2Å
194G85Confident86.7Confident19 Ų1963.2 Ų63.220%0.19636%0.36CS..THydrogen-bonded Turntrans72.311.7-174.800000115.6D172 T192D172-G194 PolarHBondContact OD1-N 2.94Å; T192-G194 PolarHBondContact O-N 3.17Å
195S89.7Confident86.4Confident35 Ų3563.4 Ų63.425%0.24537%0.367CS..EExtended strand (participates in β ladder)trans-166.4-173.7179.9-1430000114.1E175 N191 T192 D193E175-S195 WeakPolarHBondContact OE1-CA 3.42Å; E175-S195 VanDerWaalsContact OE2-O 3.06Å; N191-S195 PolarHBondContact OD1-O 3.09Å; T192-S195 CarbonylContact C-O 3.45Å; T192-S195 VanDerWaalsContact C-O 3.27Å; T192-S195 VanDerWaalsContact CA-O 3.28Å; T192-S195 WeakPolarHBondContact CA-O 3.23Å; T192-S195 WeakPolarHBondContact CB-O 3.28Å; T192-S195 PolarHBondContact N-O 3.37Å; T192-S195 CarbonylContact O-C 3.44Å; T192-S195 PolarHBondContact O-N 3.29Å; T192-S195 PolarHBondContact OG1-O 3.23Å; D193-S195 VanDerWaalsContact C-N 3.32Å; D193-S195 PolarHBondContact O-N 2Å
196Y89.6Confident86.4Confident32 Ų3261.1 Ų61.113%0.12536%0.36CS..EExtended strand (participates in β ladder)trans-134.9160.6172.270-83.6000112.3E175 V181 I190 T192 R207 Q208E175-Y196 HydrophobicContact CB-CD1 4.2Å; E175-Y196 HydrophobicContact CG-CD1 4.46Å; V181-Y196 HydrophobicContact CB-CD1 4.4Å; V181-Y196 HydrophobicContact CB-CD2 4.45Å; V181-Y196 HydrophobicContact CB-CE1 4.28Å; V181-Y196 HydrophobicContact CB-CE2 4.34Å; V181-Y196 HydrophobicContact CB-CG 4.45Å; V181-Y196 HydrophobicContact CG1-CD1 4.14Å; V181-Y196 HydrophobicContact CG1-CD2 3.41Å; V181-Y196 VanDerWaalsContact CG1-CD2 3.41Å; V181-Y196 HydrophobicContact CG1-CE1 3.98Å; V181-Y196 HydrophobicContact CG1-CE2 3.22Å; V181-Y196 HydrophobicContact CG1-CG 3.85Å; V181-Y196 HydrophobicContact CG2-CD1 3.55Å; V181-Y196 HydrophobicContact CG2-CD2 4.39Å; V181-Y196 HydrophobicContact CG2-CE1 3.29Å; V181-Y196 HydrophobicContact CG2-CE2 4.18Å; V181-Y196 HydrophobicContact CG2-CG 4.08Å; I190-Y196 CarbonylContact O-C 3.53Å; I190-Y196 WeakPolarHBondContact O-CA 3.41Å; T192-Y196 PolarHBondContact OG1-N 3.16Å; Y196-R207 HydrophobicContact CE2-CG 4.32Å; Y196-Q208 HydrophobicContact CE2-CG 4.31Å; Y196-Q208 PolarHBondContact OH-NE2 2.67Å
197T90.1Very high86.5Confident73 Ų7365.7 Ų65.745%0.44836%0.356SS..EExtended strand (participates in β ladder)trans-128.4132.5170-57.10000110.7I190I190-T197 PolarHBondContact N-O 2.71Å; I190-T197 PolarHBondContact O-N 3.06Å
198C91.9Very high86.4Confident13 Ų1367.1 Ų67.19%0.08836%0.359CS..EExtended strand (participates in β ladder)trans-95.5132.3167.9-65.30000110.8C183 N188 R207C183-C198 VanDerWaalsContact CA-SG 3.55Å; C183-C198 HydrophobicContact CB-CB 3.77Å; C183-C198 WeakPolarHBondContact CB-SG 3.03Å; C183-C198 VanDerWaalsContact SG-CA 3.6Å; C183-C198 WeakPolarHBondContact SG-CB 3.02Å; C183-C198 CovalentContact SG-SG 2.03Å; C183-C198 PolarHBondContact SG-SG 2.82Å; N188-C198 WeakPolarHBondContact O-CA 3.31Å; C198-R207 WeakPolarHBondContact CB-O 3.2Å; C198-R207 PolarHBondContact SG-O 3.36Å; C198-R207 VanDerWaalsContact SG-O 3.33Å
199T88.9Confident86.3Confident69 Ų6962.4 Ų62.442%0.42333%0.334SS..EExtended strand (participates in β ladder)trans-95121.4167.848.40000109.6G187 N188 I190G187-T199 CarbonylContact C-O 3.43Å; G187-T199 WeakPolarHBondContact CA-O 3.06Å; N188-T199 WeakPolarHBondContact CB-OG1 3.2Å; N188-T199 PolarHBondContact N-O 3.28Å; N188-T199 PolarHBondContact O-N 2.88Å; N188-T199 PolarHBondContact O-OG1 3.21Å; I190-T199 HydrophobicContact CD1-CG2 4Å
200C88Confident85.8Confident46 Ų4666.5 Ų66.531%0.31135%0.345SS..PPolyproline II helixtrans-93.2150.8-172.7-52.10000112.5W204 G206 C209C200-W204 HydrophobicContact CB-CB 4.27Å; C200-W204 WeakPolarHBondContact CB-O 3.05Å; C200-G206 PolarHBondContact SG-O 3.28Å; C200-C209 WeakPolarHBondContact CA-SG 3.43Å; C200-C209 HydrophobicContact CB-CB 3.7Å; C200-C209 WeakPolarHBondContact CB-SG 3.42Å; C200-C209 WeakPolarHBondContact SG-CA 3.02Å; C200-C209 WeakPolarHBondContact SG-CB 3.08Å; C200-C209 CovalentContact SG-SG 2.04Å; C200-C209 PolarHBondContact SG-SG 3.48Å
201T85.8Confident85Confident63 Ų6368.4 Ų68.439%0.38735%0.352SS..PPolyproline II helixtrans-73.1160.8170.9560000110N185 K203 W204N185-T201 PolarHBondContact O-OG1 3.45Å; T201-K203 PolarHBondContact O-N 3.17Å; T201-W204 PolarHBondContact O-N 3.29Å; T201-W204 VanDerWaalsContact OG1-CD1 3.23Å
202Q76.6Confident84.2Confident182 Ų18268.1 Ų68.185%0.8535%0.35SS*.THydrogen-bonded Turntrans-52.2-14.6-168.1-76.1-172.7-12.700116.8M213Q202-M213 WeakPolarHBondContact O-CE 3.44Å; Q202-M213 VanDerWaalsContact O-SD 3.41Å
203K74.4Confident83.3Confident106 Ų10669.6 Ų69.646%0.46136%0.355SS..THydrogen-bonded Turntrans-106.81.1-176.4-58-171.8172-157.50114T201 M213 G231T201-K203 PolarHBondContact O-N 3.17Å; K203-M213 WeakPolarHBondContact O-CB 3.43Å; K203-M213 PolarHBondContact O-N 3.25Å; K203-G231 PolarHBondContact NZ-O 2.75Å
204W79.8Confident82.4Confident42 Ų4268.5 Ų68.516%0.15935%0.349CS..EExtended strand (participates in β ladder)trans-132.1148.1-171.8-57.989.6000111.3N185 C200 T201 C209 E211 Q230N185-W204 HydrophobicContact CB-CD2 3.56Å; N185-W204 HydrophobicContact CB-CE3 4.23Å; N185-W204 HydrophobicContact CB-CG 3.74Å; N185-W204 HydrophobicContact CB-CH2 4.36Å; N185-W204 HydrophobicContact CB-CZ2 3.8Å; N185-W204 VanDerWaalsContact CG-CD2 3.5Å; N185-W204 VanDerWaalsContact ND2-CD2 3.27Å; N185-W204 VanDerWaalsContact ND2-CH2 3.28Å; N185-W204 WeakPolarHBondContact ND2-CH2 3.05Å; N185-W204 WeakPolarHBondContact ND2-CZ3 2.98Å; N185-W204 WeakPolarHBondContact OD1-CH2 3.49Å; N185-W204 WeakPolarHBondContact OD1-CZ2 3.41Å; C200-W204 HydrophobicContact CB-CB 4.27Å; C200-W204 WeakPolarHBondContact CB-O 3.05Å; T201-W204 PolarHBondContact O-N 3.29Å; T201-W204 VanDerWaalsContact OG1-CD1 3.23Å; W204-C209 HydrophobicContact CB-CB 4.27Å; W204-E211 CarbonylContact C-O 3.49Å; W204-E211 WeakPolarHBondContact CA-O 3.07Å; W204-Q230 HydrophobicContact CH2-CG 3.65Å; W204-Q230 VanDerWaalsContact CH2-NE2 3.26Å; W204-Q230 HydrophobicContact CZ2-CG 4.18Å; W204-Q230 HydrophobicContact CZ3-CG 4.33Å
205T79.9Confident81.9Confident68 Ų6869.2 Ų69.242%0.41735%0.347SS..EExtended strand (participates in β ladder)trans-137.4178.2179.8-167.40000111.2C209 R210 E211T205-C209 CarbonylContact O-C 3.56Å; T205-C209 VanDerWaalsContact O-CA 3.25Å; T205-C209 WeakPolarHBondContact O-CA 3.34Å; T205-R210 PolarHBondContact O-N 3.49Å; T205-E211 HydrophobicContact CG2-CB 3.56Å; T205-E211 PolarHBondContact N-O 3.21Å; T205-E211 WeakPolarHBondContact O-CB 3.47Å; T205-E211 PolarHBondContact O-N 3.38Å
206G82.8Confident81.2Confident22 Ų2268.9 Ų68.923%0.22735%0.345CS..SBendtrans88.7165.6-179.300000114.4C200 Q208 C209C200-G206 PolarHBondContact SG-O 3.28Å; G206-Q208 PolarHBondContact O-N 2.92Å; G206-Q208 VanDerWaalsContact O-N 3.1Å; G206-C209 PolarHBondContact O-N 3.44Å
207R83.7Confident80.2Confident163 Ų16371.7 Ų71.762%0.61538%0.375SS*.THydrogen-bonded Turntrans-57-30.6-172.3-175.4-173.5-98.7-119.23.7113.8Y196 C198Y196-R207 HydrophobicContact CE2-CG 4.32Å; C198-R207 WeakPolarHBondContact CB-O 3.2Å; C198-R207 PolarHBondContact SG-O 3.36Å; C198-R207 VanDerWaalsContact SG-O 3.33Å
208Q86.3Confident79.1Confident44 Ų4475.5 Ų75.521%0.20639%0.392CS..THydrogen-bonded Turntrans-115.614.7177.6-68-172.2-45.700113.4F184 Y196 G206 R210F184-Q208 HydrophobicContact CD2-CB 4.21Å; F184-Q208 PolarHBondContact N-O 2.85Å; Y196-Q208 HydrophobicContact CE2-CG 4.31Å; Y196-Q208 PolarHBondContact OH-NE2 2.67Å; G206-Q208 PolarHBondContact O-N 2.92Å; G206-Q208 VanDerWaalsContact O-N 3.1Å; Q208-R210 VanDerWaalsContact C-N 3.26Å; Q208-R210 HydrophobicContact CB-CG 4.23Å; Q208-R210 PolarHBondContact O-N 3.28Å
209C86.9Confident77.7Confident1 Ų175.8 Ų75.81%0.00740%0.395CS..SBendtrans58.434.2-177.9-48.60000114.3F184 N185 C200 W204 T205 G206F184-C209 WeakPolarHBondContact O-CB 3.03Å; N185-C209 PolarHBondContact ND2-O 2.89Å; C200-C209 WeakPolarHBondContact CA-SG 3.43Å; C200-C209 HydrophobicContact CB-CB 3.7Å; C200-C209 WeakPolarHBondContact CB-SG 3.42Å; C200-C209 WeakPolarHBondContact SG-CA 3.02Å; C200-C209 WeakPolarHBondContact SG-CB 3.08Å; C200-C209 CovalentContact SG-SG 2.04Å; C200-C209 PolarHBondContact SG-SG 3.48Å; W204-C209 HydrophobicContact CB-CB 4.27Å; T205-C209 CarbonylContact O-C 3.56Å; T205-C209 VanDerWaalsContact O-CA 3.25Å; T205-C209 WeakPolarHBondContact O-CA 3.34Å; G206-C209 PolarHBondContact O-N 3.44Å
210R82.1Confident76.8Confident118 Ų11880 Ų8045%0.44541%0.408SS..  trans-93.5-23.8-179.6-74.4-174.5174.6-175.73.1113.3F184 T205 Q208F184-R210 HydrophobicContact CB-CG 4Å; F184-R210 HydrophobicContact CD2-CG 3.52Å; F184-R210 HydrophobicContact CE2-CG 4.25Å; F184-R210 VanDerWaalsContact CE2-CZ 3.47Å; F184-R210 HydrophobicContact CG-CG 3.77Å; T205-R210 PolarHBondContact O-N 3.49Å; Q208-R210 VanDerWaalsContact C-N 3.26Å; Q208-R210 HydrophobicContact CB-CG 4.23Å; Q208-R210 PolarHBondContact O-N 3.28Å
211E75.8Confident76.5Confident118 Ų11878.8 Ų78.855%0.55140%0.399SS*.EExtended strand (participates in β ladder)trans-84.6134.6-175.6-64.4163.6-160.700108.4W204 T205W204-E211 CarbonylContact C-O 3.49Å; W204-E211 WeakPolarHBondContact CA-O 3.07Å; T205-E211 HydrophobicContact CG2-CB 3.56Å; T205-E211 PolarHBondContact N-O 3.21Å; T205-E211 WeakPolarHBondContact O-CB 3.47Å; T205-E211 PolarHBondContact O-N 3.38Å
212D71.4Confident76.2Confident42 Ų4280.7 Ų80.723%0.22541%0.406CS..EExtended strand (participates in β ladder)trans-76.1141.8176.2-16553.9000109.6M229 Q230 G231D212-M229 VanDerWaalsContact OD2-C 3.3Å; D212-Q230 WeakPolarHBondContact OD1-CA 3.04Å; D212-Q230 VanDerWaalsContact OD2-CA 3.29Å; D212-Q230 WeakPolarHBondContact OD2-CA 2.94Å; D212-Q230 PolarHBondContact OD2-N 2.6Å; D212-G231 PolarHBondContact OD1-N 3.23Å
213M72.5Confident76.5Confident84 Ų8474.5 Ų74.541%0.41438%0.379SS..PPolyproline II helixtrans-83.2122.2179.8-173.3178.173.100110.1Q202 K203 E215Q202-M213 WeakPolarHBondContact O-CE 3.44Å; Q202-M213 VanDerWaalsContact O-SD 3.41Å; K203-M213 WeakPolarHBondContact O-CB 3.43Å; K203-M213 PolarHBondContact O-N 3.25Å; M213-E215 HydrophobicContact CE-CG 4.17Å; M213-E215 WeakPolarHBondContact O-CG 3.47Å; M213-E215 PolarHBondContact O-N 3.09Å
214N69.6Low76.9Confident99 Ų9969.9 Ų69.953%0.52936%0.361SS..  trans-68.799.7-177.3-175.4-12.7000113.2C216 D228N214-C216 VanDerWaalsContact C-N 3.29Å; N214-C216 PolarHBondContact O-N 3.34Å; N214-C216 WeakPolarHBondContact OD1-CB 3.37Å; N214-C216 PolarHBondContact OD1-N 3Å; N214-D228 WeakPolarHBondContact CA-OD1 3.02Å; N214-D228 VanDerWaalsContact CA-OD2 3.24Å; N214-D228 WeakPolarHBondContact CA-OD2 3.37Å
215E73.8Confident77Confident33 Ų3373.9 Ų73.915%0.15438%0.377CS..G310 helixtrans-83.7-6-177-69.3128.8176.500112.7M213 A217 D218 A219 D228 K232M213-E215 HydrophobicContact CE-CG 4.17Å; M213-E215 WeakPolarHBondContact O-CG 3.47Å; M213-E215 PolarHBondContact O-N 3.09Å; E215-A217 PolarHBondContact O-N 2.7Å; E215-D218 PolarHBondContact O-N 2.81Å; E215-A219 PolarHBondContact O-N 3.3Å; E215-D228 PolarHBondContact N-OD1 2.86Å; E215-K232 WeakPolarHBondContact OE2-CA 2.66Å; E215-K232 PolarHBondContact OE2-N 2.88Å; E215-K232 VanDerWaalsContact OE2-N 3.08Å
216C75.1Confident77Confident29 Ų2972.2 Ų72.220%0.19637%0.368CS..G310 helixtrans-68.4-13.1173.9-71.10000114.1N214 D218 C226 D228N214-C216 VanDerWaalsContact C-N 3.29Å; N214-C216 PolarHBondContact O-N 3.34Å; N214-C216 WeakPolarHBondContact OD1-CB 3.37Å; N214-C216 PolarHBondContact OD1-N 3Å; C216-D218 VanDerWaalsContact C-N 3.28Å; C216-D218 PolarHBondContact O-N 3.17Å; C216-C226 WeakPolarHBondContact CA-SG 3.38Å; C216-C226 HydrophobicContact CB-CB 3.57Å; C216-C226 WeakPolarHBondContact CB-SG 3.13Å; C216-C226 WeakPolarHBondContact SG-CB 2.98Å; C216-C226 CovalentContact SG-SG 2.04Å; C216-C226 PolarHBondContact SG-SG 2.77Å; C216-D228 PolarHBondContact SG-N 2.71Å; C216-D228 VanDerWaalsContact SG-N 3.36Å
217A68.9Low76.6Confident91 Ų9174 Ų7475%0.75237%0.372SS*.G310 helixtrans-66-31.2172.700000112.5E215E215-A217 PolarHBondContact O-N 2.7Å
218D67.8Low75.9Confident153 Ų15369 Ų6982%0.81836%0.357SS*.THydrogen-bonded Turntrans-99.6-20.2179.5-78-26.2000113.2E215 C216 K220E215-D218 PolarHBondContact O-N 2.81Å; C216-D218 VanDerWaalsContact C-N 3.28Å; C216-D218 PolarHBondContact O-N 3.17Å; D218-K220 PolarHBondContact O-N 2.75Å
219A61.5Low74.9Confident19 Ų1970 Ų7016%0.15736%0.363CS..  trans-73.9109.6-177.900000112.8E215 C221 H233E215-A219 PolarHBondContact O-N 3.3Å; A219-C221 PolarHBondContact O-N 2.97Å; A219-H233 HydrophobicContact CB-CB 4.42Å; A219-H233 WeakPolarHBondContact CB-CD2 3.26Å; A219-H233 WeakPolarHBondContact CB-NE2 3.42Å
220K70.1Confident73.9Confident157 Ų15777 Ų7768%0.68340%0.395SS*.  trans-85.185.1170.5-55.8176.8-177.4179.30110.7D218 R245D218-K220 PolarHBondContact O-N 2.75Å; K220-R245 PolarHBondContact O-NE 2.93Å; K220-R245 PolarHBondContact O-NH2 2.96Å
221C81.2Confident73.1Confident20 Ų2071.9 Ų71.914%0.13538%0.38CS..  trans-72.1114.9158.8-53.90000107.7A219 G224 C226 C235A219-C221 PolarHBondContact O-N 2.97Å; C221-G224 WeakPolarHBondContact CB-O 3.23Å; C221-C226 VanDerWaalsContact SG-CB 3.6Å; C221-C235 VanDerWaalsContact CA-SG 3.53Å; C221-C235 HydrophobicContact CB-CB 3.84Å; C221-C235 WeakPolarHBondContact CB-SG 3.08Å; C221-C235 VanDerWaalsContact SG-CA 3.54Å; C221-C235 WeakPolarHBondContact SG-CB 3.33Å; C221-C235 CovalentContact SG-SG 2.03Å; C221-C235 PolarHBondContact SG-SG 2.81Å
222I80.8Confident73Confident103 Ų10372.5 Ų72.553%0.52838%0.381SS..SBendtrans-77.8-54.9-169.2-65.1170.7000110.7R245 T247I222-R245 PolarHBondContact N-O 2.86Å; I222-R245 VanDerWaalsContact N-O 3.17Å; I222-T247 HydrophobicContact CD1-CG2 3.9Å
223N81.4Confident73.4Confident52 Ų5274.5 Ų74.528%0.27839%0.389SS..SBendtrans-115.353.1175.8-59.2-52.4000110.4Y238 F241 C246N223-Y238 HydrophobicContact CB-CD2 4.2Å; N223-Y238 WeakPolarHBondContact O-CB 3.05Å; N223-Y238 VanDerWaalsContact O-CD2 3.27Å; N223-Y238 WeakPolarHBondContact O-CD2 3.44Å; N223-Y238 PolarHBondContact O-N 2.77Å; N223-F241 HydrophobicContact CB-CB 4.26Å; N223-F241 HydrophobicContact CB-CD1 3.95Å; N223-F241 HydrophobicContact CB-CD2 3.69Å; N223-F241 HydrophobicContact CB-CE1 4.21Å; N223-F241 HydrophobicContact CB-CE2 3.96Å; N223-F241 HydrophobicContact CB-CG 3.68Å; N223-F241 HydrophobicContact CB-CZ 4.22Å; N223-F241 WeakPolarHBondContact ND2-CD1 3.35Å; N223-F241 WeakPolarHBondContact ND2-CE1 2.86Å; N223-C246 HydrophobicContact CB-CB 4.33Å; N223-C246 WeakPolarHBondContact CB-O 3.14Å; N223-C246 PolarHBondContact ND2-O 2.94Å; N223-C246 WeakPolarHBondContact O-CB 3.2Å
224G83Confident73.7Confident9 Ų972.8 Ų72.89%0.09339%0.385CS..EExtended strand (participates in β ladder)trans-168.3176.4-179.500000112.1C221 T236C221-G224 WeakPolarHBondContact CB-O 3.23Å; G224-T236 CarbonylContact C-O 3.21Å; G224-T236 WeakPolarHBondContact CA-O 3.33Å
225Y82.3Confident74.4Confident126 Ų12669 Ų6949%0.49437%0.366SS..EExtended strand (participates in β ladder)trans-110145.4172.663.8-87.7000110.4I227 T236 Y238Y225-I227 HydrophobicContact CD2-CG2 4.07Å; Y225-I227 HydrophobicContact CE2-CG2 3.79Å; Y225-T236 HydrophobicContact CE1-CG2 3.66Å; Y225-T236 HydrophobicContact CE2-CG2 4.34Å; Y225-T236 VanDerWaalsContact CZ-CB 3.44Å; Y225-T236 PolarHBondContact N-O 3.04Å; Y225-T236 PolarHBondContact O-N 2.62Å; Y225-T236 WeakPolarHBondContact OH-CG2 3.27Å; Y225-Y238 HydrophobicContact CD1-CE1 4.32Å
226C79.9Confident74.7Confident34 Ų3469.5 Ų69.523%0.2337%0.372CS..EExtended strand (participates in β ladder)trans-85.8136.1179.7-175.30000110.5C216 C221C216-C226 WeakPolarHBondContact CA-SG 3.38Å; C216-C226 HydrophobicContact CB-CB 3.57Å; C216-C226 WeakPolarHBondContact CB-SG 3.13Å; C216-C226 WeakPolarHBondContact SG-CB 2.98Å; C216-C226 CovalentContact SG-SG 2.04Å; C216-C226 PolarHBondContact SG-SG 2.77Å; C221-C226 VanDerWaalsContact SG-CB 3.6Å
227I74.5Confident75Confident58 Ų5869.7 Ų69.730%0.29737%0.373SS..EExtended strand (participates in β ladder)trans-111.2124.7167.153.4175.4000108.7Y225 M229 H233 S234Y225-I227 HydrophobicContact CD2-CG2 4.07Å; Y225-I227 HydrophobicContact CE2-CG2 3.79Å; I227-M229 HydrophobicContact CD1-CE 3.37Å; I227-M229 HydrophobicContact CG1-CE 4.05Å; I227-H233 WeakPolarHBondContact O-CA 3.25Å; I227-S234 WeakPolarHBondContact CG1-O 3.46Å; I227-S234 PolarHBondContact N-O 3.05Å; I227-S234 PolarHBondContact O-N 3.21Å
228D68.8Low75.6Confident58 Ų5871.1 Ų71.131%0.3136%0.359SS..EExtended strand (participates in β ladder)trans-79.8123.3176.3-166.247.2000108.1N214 E215 C216N214-D228 WeakPolarHBondContact CA-OD1 3.02Å; N214-D228 VanDerWaalsContact CA-OD2 3.24Å; N214-D228 WeakPolarHBondContact CA-OD2 3.37Å; E215-D228 PolarHBondContact N-OD1 2.86Å; C216-D228 PolarHBondContact SG-N 2.71Å; C216-D228 VanDerWaalsContact SG-N 3.36Å
229M66.2Low75.7Confident67 Ų6769.1 Ų69.133%0.3336%0.355SS..EExtended strand (participates in β ladder)trans-123160.2176.7-56.5-175.9174.700108.8D212 I227 G231 K232D212-M229 VanDerWaalsContact OD2-C 3.3Å; I227-M229 HydrophobicContact CD1-CE 3.37Å; I227-M229 HydrophobicContact CG1-CE 4.05Å; M229-G231 PolarHBondContact O-N 2.98Å; M229-K232 CarbonylContact C-O 3.5Å; M229-K232 VanDerWaalsContact C-O 3.26Å; M229-K232 VanDerWaalsContact CA-O 3.26Å; M229-K232 WeakPolarHBondContact CA-O 3.41Å; M229-K232 HydrophobicContact CB-CG 3.97Å; M229-K232 VanDerWaalsContact CB-O 3.25Å; M229-K232 WeakPolarHBondContact CB-O 3.45Å; M229-K232 PolarHBondContact N-O 2.85Å; M229-K232 CarbonylContact O-C 3.5Å; M229-K232 PolarHBondContact O-N 3Å
230Q65.9Low75.9Confident146 Ų14668.3 Ų68.368%0.68235%0.348SS*.THydrogen-bonded Turntrans-50.8104.8-178.5-164.3163.854.600113.3W204 D212 K232W204-Q230 HydrophobicContact CH2-CG 3.65Å; W204-Q230 VanDerWaalsContact CH2-NE2 3.26Å; W204-Q230 HydrophobicContact CZ2-CG 4.18Å; W204-Q230 HydrophobicContact CZ3-CG 4.33Å; D212-Q230 WeakPolarHBondContact OD1-CA 3.04Å; D212-Q230 VanDerWaalsContact OD2-CA 3.29Å; D212-Q230 WeakPolarHBondContact OD2-CA 2.94Å; D212-Q230 PolarHBondContact OD2-N 2.6Å; Q230-K232 VanDerWaalsContact C-N 3.31Å; Q230-K232 PolarHBondContact O-N 2.95Å
231G64.4Low76.3Confident12 Ų1262.6 Ų62.612%0.12432%0.323CS..THydrogen-bonded Turntrans64.218.7-178.300000117.3K203 D212 M229K203-G231 PolarHBondContact NZ-O 2.75Å; D212-G231 PolarHBondContact OD1-N 3.23Å; M229-G231 PolarHBondContact O-N 2.98Å
232K74.6Confident76.2Confident131 Ų13165.1 Ų65.157%0.5734%0.338SS*.EExtended strand (participates in β ladder)trans-159.2155.4174.566.8-179.8-177.7170.70111.4E215 M229 Q230E215-K232 WeakPolarHBondContact OE2-CA 2.66Å; E215-K232 PolarHBondContact OE2-N 2.88Å; E215-K232 VanDerWaalsContact OE2-N 3.08Å; M229-K232 CarbonylContact C-O 3.5Å; M229-K232 VanDerWaalsContact C-O 3.26Å; M229-K232 VanDerWaalsContact CA-O 3.26Å; M229-K232 WeakPolarHBondContact CA-O 3.41Å; M229-K232 HydrophobicContact CB-CG 3.97Å; M229-K232 VanDerWaalsContact CB-O 3.25Å; M229-K232 WeakPolarHBondContact CB-O 3.45Å; M229-K232 PolarHBondContact N-O 2.85Å; M229-K232 CarbonylContact O-C 3.5Å; M229-K232 PolarHBondContact O-N 3Å; Q230-K232 VanDerWaalsContact C-N 3.31Å; Q230-K232 PolarHBondContact O-N 2.95Å
233H78.4Confident76.2Confident83 Ų8361.5 Ų61.538%0.38433%0.327SS..EExtended strand (participates in β ladder)trans-103.2160.5167.170.2-84.7000112.2A219 I227A219-H233 HydrophobicContact CB-CB 4.42Å; A219-H233 WeakPolarHBondContact CB-CD2 3.26Å; A219-H233 WeakPolarHBondContact CB-NE2 3.42Å; I227-H233 WeakPolarHBondContact O-CA 3.25Å
234S80.5Confident76.1Confident49 Ų4967.3 Ų67.334%0.34335%0.352SS..EExtended strand (participates in β ladder)trans-134.1141.4167.4-175.60000109.5I227I227-S234 WeakPolarHBondContact CG1-O 3.46Å; I227-S234 PolarHBondContact N-O 3.05Å; I227-S234 PolarHBondContact O-N 3.21Å
235C83.7Confident76.1Confident18 Ų1873 Ų7312%0.12237%0.371CS..EExtended strand (participates in β ladder)trans-90.2132.5171.4-65.80000110.2C221 E244C221-C235 VanDerWaalsContact CA-SG 3.53Å; C221-C235 HydrophobicContact CB-CB 3.84Å; C221-C235 WeakPolarHBondContact CB-SG 3.08Å; C221-C235 VanDerWaalsContact SG-CA 3.54Å; C221-C235 WeakPolarHBondContact SG-CB 3.33Å; C221-C235 CovalentContact SG-SG 2.03Å; C221-C235 PolarHBondContact SG-SG 2.81Å; C235-E244 VanDerWaalsContact CB-O 3.28Å; C235-E244 WeakPolarHBondContact CB-O 3.46Å; C235-E244 PolarHBondContact SG-O 3.33Å; C235-E244 VanDerWaalsContact SG-O 3.38Å
236T79Confident76.2Confident45 Ų4567 Ų6728%0.27635%0.347SS..EExtended strand (participates in β ladder)trans-99.4121164.2-54.30000108.8G224 Y225G224-T236 CarbonylContact C-O 3.21Å; G224-T236 WeakPolarHBondContact CA-O 3.33Å; Y225-T236 HydrophobicContact CE1-CG2 3.66Å; Y225-T236 HydrophobicContact CE2-CG2 4.34Å; Y225-T236 VanDerWaalsContact CZ-CB 3.44Å; Y225-T236 PolarHBondContact N-O 3.04Å; Y225-T236 PolarHBondContact O-N 2.62Å; Y225-T236 WeakPolarHBondContact OH-CG2 3.27Å
237C82Confident76.3Confident33 Ų3368.9 Ų68.922%0.22336%0.358CS..EExtended strand (participates in β ladder)trans-81.9144.5-173.6-54.10000112.9F241 G243 C246C237-F241 HydrophobicContact CB-CB 4.16Å; C237-F241 WeakPolarHBondContact CB-O 2.83Å; C237-G243 PolarHBondContact SG-O 3.43Å; C237-G243 VanDerWaalsContact SG-O 3.35Å; C237-C246 WeakPolarHBondContact CA-SG 3.4Å; C237-C246 HydrophobicContact CB-CB 3.56Å; C237-C246 WeakPolarHBondContact CB-SG 3.2Å; C237-C246 PolarHBondContact N-SG 3.14Å; C237-C246 VanDerWaalsContact N-SG 3.44Å; C237-C246 WeakPolarHBondContact SG-CA 3.4Å; C237-C246 WeakPolarHBondContact SG-CB 3.4Å; C237-C246 CovalentContact SG-SG 2.04Å; C237-C246 PolarHBondContact SG-SG 2.58Å
238Y81.4Confident76.4Confident120 Ų12070.2 Ų70.247%0.47137%0.366SS..PPolyproline II helixtrans-63.3151.5170.4-64.8-41.4000110.4N223 Y225 G240 F241N223-Y238 HydrophobicContact CB-CD2 4.2Å; N223-Y238 WeakPolarHBondContact O-CB 3.05Å; N223-Y238 VanDerWaalsContact O-CD2 3.27Å; N223-Y238 WeakPolarHBondContact O-CD2 3.44Å; N223-Y238 PolarHBondContact O-N 2.77Å; Y225-Y238 HydrophobicContact CD1-CE1 4.32Å; Y238-G240 PolarHBondContact O-N 2.63Å; Y238-G240 VanDerWaalsContact O-N 3.17Å; Y238-F241 PolarHBondContact O-N 2.82Å
239P70.5Confident76.3Confident111 Ų11174 Ų7472%0.72138%0.382SS*.THydrogen-bonded Turntrans-51.7124.5178.2-26.334.2000111.6
240G65.4Low76.3Confident2 Ų274.4 Ų74.42%0.02139%0.385CS..THydrogen-bonded Turntrans100.3-4.6-176.400000114.7Y238 E249 I250Y238-G240 PolarHBondContact O-N 2.63Å; Y238-G240 VanDerWaalsContact O-N 3.17Å; G240-E249 CarbonylContact O-C 3.58Å; G240-E249 VanDerWaalsContact O-CA 3.3Å; G240-E249 WeakPolarHBondContact O-CA 3.29Å; G240-I250 PolarHBondContact O-N 3.35Å
241F78.1Confident76.2Confident37 Ų3771.2 Ų71.216%0.16237%0.372CS..EExtended strand (participates in β ladder)trans-121150.3174.1-62.5-88.2000112.1N223 C237 Y238 C246 D248 E249 I250N223-F241 HydrophobicContact CB-CB 4.26Å; N223-F241 HydrophobicContact CB-CD1 3.95Å; N223-F241 HydrophobicContact CB-CD2 3.69Å; N223-F241 HydrophobicContact CB-CE1 4.21Å; N223-F241 HydrophobicContact CB-CE2 3.96Å; N223-F241 HydrophobicContact CB-CG 3.68Å; N223-F241 HydrophobicContact CB-CZ 4.22Å; N223-F241 WeakPolarHBondContact ND2-CD1 3.35Å; N223-F241 WeakPolarHBondContact ND2-CE1 2.86Å; C237-F241 HydrophobicContact CB-CB 4.16Å; C237-F241 WeakPolarHBondContact CB-O 2.83Å; Y238-F241 PolarHBondContact O-N 2.82Å; F241-C246 HydrophobicContact CB-CB 4.31Å; F241-D248 CarbonylContact C-O 3.35Å; F241-D248 WeakPolarHBondContact CA-O 3.43Å; F241-E249 HydrophobicContact CD1-CG 3.99Å; F241-E249 HydrophobicContact CE1-CG 3.61Å; F241-E249 HydrophobicContact CZ-CG 4.34Å; F241-I250 WeakPolarHBondContact O-CD1 3.45Å
242T79.6Confident76.2Confident73 Ų7373.7 Ų73.745%0.44838%0.379SS..EExtended strand (participates in β ladder)trans-140.5176176.3-167.50000110.7C246 T247 D248 I250T242-C246 CarbonylContact O-C 3.3Å; T242-C246 WeakPolarHBondContact O-CA 3.29Å; T242-T247 PolarHBondContact O-N 2.9Å; T242-D248 HydrophobicContact CG2-CB 3.75Å; T242-D248 PolarHBondContact N-O 3.05Å; T242-D248 PolarHBondContact O-N 3.41Å; T242-I250 HydrophobicContact CG2-CG1 4.05Å
243G80Confident76Confident28 Ų2868.8 Ų68.829%0.28936%0.361SS..SBendtrans94.1163.1-176.900000114.2C237 R245 C246C237-G243 PolarHBondContact SG-O 3.43Å; C237-G243 VanDerWaalsContact SG-O 3.35Å; G243-R245 PolarHBondContact O-N 3.49Å; G243-R245 VanDerWaalsContact O-N 3.13Å; G243-C246 PolarHBondContact O-N 2.86Å
244E80Confident75.7Confident174 Ų17470.7 Ų70.781%0.81337%0.374SS*.THydrogen-bonded Turntrans-59.9-27.2-172.9-169.4179.2-174.100113.5C235C235-E244 VanDerWaalsContact CB-O 3.28Å; C235-E244 WeakPolarHBondContact CB-O 3.46Å; C235-E244 PolarHBondContact SG-O 3.33Å; C235-E244 VanDerWaalsContact SG-O 3.38Å
245R82.2Confident75.2Confident127 Ų12772.3 Ų72.348%0.47939%0.391SS..THydrogen-bonded Turntrans-113.57.1176.5-58.4-17574.6156.69.6113.9K220 I222 G243 T247K220-R245 PolarHBondContact O-NE 2.93Å; K220-R245 PolarHBondContact O-NH2 2.96Å; I222-R245 PolarHBondContact N-O 2.86Å; I222-R245 VanDerWaalsContact N-O 3.17Å; G243-R245 PolarHBondContact O-N 3.49Å; G243-R245 VanDerWaalsContact O-N 3.13Å; R245-T247 HydrophobicContact CB-CG2 4.26Å
246C84.8Confident74.6Confident0 Ų077.9 Ų77.90%042%0.419CS..SBendtrans60.944.2-177.1-49.60000113.9N223 C237 F241 T242 G243N223-C246 HydrophobicContact CB-CB 4.33Å; N223-C246 WeakPolarHBondContact CB-O 3.14Å; N223-C246 PolarHBondContact ND2-O 2.94Å; N223-C246 WeakPolarHBondContact O-CB 3.2Å; C237-C246 WeakPolarHBondContact CA-SG 3.4Å; C237-C246 HydrophobicContact CB-CB 3.56Å; C237-C246 WeakPolarHBondContact CB-SG 3.2Å; C237-C246 PolarHBondContact N-SG 3.14Å; C237-C246 VanDerWaalsContact N-SG 3.44Å; C237-C246 WeakPolarHBondContact SG-CA 3.4Å; C237-C246 WeakPolarHBondContact SG-CB 3.4Å; C237-C246 CovalentContact SG-SG 2.04Å; C237-C246 PolarHBondContact SG-SG 2.58Å; F241-C246 HydrophobicContact CB-CB 4.31Å; T242-C246 CarbonylContact O-C 3.3Å; T242-C246 WeakPolarHBondContact O-CA 3.29Å; G243-C246 PolarHBondContact O-N 2.86Å
247T81.8Confident74.6Confident75 Ų7577.2 Ų77.246%0.4642%0.416SS..  trans-92.4-22.4-179.646.70000113.8I222 T242 R245I222-T247 HydrophobicContact CD1-CG2 3.9Å; T242-T247 PolarHBondContact O-N 2.9Å; R245-T247 HydrophobicContact CB-CG2 4.26Å
248D76.4Confident74.5Confident85 Ų8576.6 Ų76.646%0.45541%0.411SS..EExtended strand (participates in β ladder)trans-100.6128.2-164.4-50.9-23.2000109.5F241 T242F241-D248 CarbonylContact C-O 3.35Å; F241-D248 WeakPolarHBondContact CA-O 3.43Å; T242-D248 HydrophobicContact CG2-CB 3.75Å; T242-D248 PolarHBondContact N-O 3.05Å; T242-D248 PolarHBondContact O-N 3.41Å
249E68.4Low74.4Confident139 Ų13975.5 Ų75.565%0.6542%0.417SS*.EExtended strand (participates in β ladder)trans-80.2137.4179.8-69.9180-17300112G240 F241G240-E249 CarbonylContact O-C 3.58Å; G240-E249 VanDerWaalsContact O-CA 3.3Å; G240-E249 WeakPolarHBondContact O-CA 3.29Å; F241-E249 HydrophobicContact CD1-CG 3.99Å; F241-E249 HydrophobicContact CE1-CG 3.61Å; F241-E249 HydrophobicContact CZ-CG 4.34Å
250I65.7Low74.8Confident75 Ų7572.3 Ų72.339%0.38539%0.394SS..  trans-86.6114.1180-59.7172.8000109.7G240 F241 T242 K252G240-I250 PolarHBondContact O-N 3.35Å; F241-I250 WeakPolarHBondContact O-CD1 3.45Å; T242-I250 HydrophobicContact CG2-CG1 4.05Å; I250-K252 HydrophobicContact CG2-CG 4.1Å; I250-K252 PolarHBondContact O-N 2.9Å
251N63.4Low75.6Confident78 Ų7873.4 Ų73.442%0.41741%0.405SS..  trans-73.6109.7165.2179.6-0.9000109.8C253 D254N251-C253 PolarHBondContact OD1-N 2.72Å; N251-D254 PolarHBondContact ND2-OD1 2.91Å
252K63.7Low75.9Confident65 Ų6577 Ų7728%0.28343%0.426SS..G310 helixtrans-82.2-13.4-171.2-70.5-164178.1-174.70115I250 D254 G270I250-K252 HydrophobicContact CG2-CG 4.1Å; I250-K252 PolarHBondContact O-N 2.9Å; K252-D254 VanDerWaalsContact C-N 3.27Å; K252-D254 PolarHBondContact O-N 3.21Å; K252-G270 VanDerWaalsContact CD-O 3.24Å; K252-G270 WeakPolarHBondContact CD-O 3.41Å; K252-G270 WeakPolarHBondContact CE-O 3.44Å; K252-G270 PolarHBondContact NZ-O 3.44Å
253C71.2Confident76Confident28 Ų2875 Ų7519%0.18941%0.414CS..G310 helixtrans-76.2-14.5174.2-74.40000113N251 A255 N256 C263N251-C253 PolarHBondContact OD1-N 2.72Å; C253-A255 PolarHBondContact O-N 3.03Å; C253-N256 PolarHBondContact O-N 3Å; C253-C263 VanDerWaalsContact CA-SG 3.55Å; C253-C263 HydrophobicContact CB-CB 4.06Å; C253-C263 WeakPolarHBondContact CB-SG 3.3Å; C253-C263 WeakPolarHBondContact SG-CB 3.49Å; C253-C263 CovalentContact SG-SG 2.07Å; C253-C263 PolarHBondContact SG-SG 3.3Å
254D71.3Confident76.1Confident122 Ų12276.2 Ų76.265%0.65242%0.416SS*.G310 helixtrans-63.5-25.5176-69.3-19.7000112.7N251 K252 N256N251-D254 PolarHBondContact ND2-OD1 2.91Å; K252-D254 VanDerWaalsContact C-N 3.27Å; K252-D254 PolarHBondContact O-N 3.21Å; D254-N256 VanDerWaalsContact C-N 3.25Å; D254-N256 PolarHBondContact O-N 2.89Å
255A71.1Confident75.6Confident84 Ų8473.4 Ų73.469%0.69441%0.406SS*.G310 helixtrans-78.7-4.5176.300000113.8C253C253-A255 PolarHBondContact O-N 3.03Å
256N70.8Confident74.9Confident134 Ų13468.4 Ų68.472%0.71740%0.395SS*.  trans48.259.5-175.3-59.7-62.8000113.7C253 D254 C258C253-N256 PolarHBondContact O-N 3Å; D254-N256 VanDerWaalsContact C-N 3.25Å; D254-N256 PolarHBondContact O-N 2.89Å; N256-C258 VanDerWaalsContact C-N 3.3Å; N256-C258 PolarHBondContact O-N 2.82Å
257P78.2Confident74Confident31 Ų3180.4 Ų80.420%0.20144%0.44CS..  trans-72.9-13.5-172.530-36.5000115.1F272 D284P257-F272 HydrophobicContact CB-CD1 4.45Å; P257-F272 HydrophobicContact CB-CD2 4.04Å; P257-F272 HydrophobicContact CB-CE1 4.15Å; P257-F272 HydrophobicContact CB-CE2 3.71Å; P257-F272 HydrophobicContact CB-CG 4.41Å; P257-F272 HydrophobicContact CB-CZ 3.77Å; P257-F272 HydrophobicContact CG-CB 4.42Å; P257-F272 HydrophobicContact CG-CD1 4.18Å; P257-F272 HydrophobicContact CG-CD2 3.58Å; P257-F272 HydrophobicContact CG-CE1 4.37Å; P257-F272 HydrophobicContact CG-CE2 3.81Å; P257-F272 HydrophobicContact CG-CG 3.8Å; P257-F272 HydrophobicContact CG-CZ 4.2Å; P257-D284 WeakPolarHBondContact O-CB 3.38Å
258C80.8Confident72.9Confident20 Ų2085.3 Ų85.314%0.13545%0.45CS..  trans-92.7121.2-177.4-50.40000110.9N256 G261 C263 C274N256-C258 VanDerWaalsContact C-N 3.3Å; N256-C258 PolarHBondContact O-N 2.82Å; C258-G261 VanDerWaalsContact CB-O 3.28Å; C258-G261 WeakPolarHBondContact CB-O 3.4Å; C258-C263 WeakPolarHBondContact SG-CA 3.2Å; C258-C263 VanDerWaalsContact SG-CB 3.53Å; C258-C263 PolarHBondContact SG-N 3.15Å; C258-C274 WeakPolarHBondContact CA-SG 3.08Å; C258-C274 HydrophobicContact CB-CB 3.83Å; C258-C274 WeakPolarHBondContact CB-SG 3.14Å; C258-C274 WeakPolarHBondContact SG-CA 3.02Å; C258-C274 WeakPolarHBondContact SG-CB 3.5Å; C258-C274 CovalentContact SG-SG 2.02Å; C258-C274 PolarHBondContact SG-SG 2.74Å
259V79.9Confident71.8Confident97 Ų9786 Ų8659%0.58846%0.457SS*.SBendtrans-80.2-57.1-177.6-175.80000111.1D284V259-D284 PolarHBondContact N-O 2.94Å
260N77.9Confident71.3Confident45 Ų4580.4 Ų80.424%0.24144%0.437CS..SBendtrans-116.848.9178.1-58.4-59.4000111.2Q277 Y280 C285N260-Q277 WeakPolarHBondContact O-CG 3.39Å; N260-Q277 PolarHBondContact O-N 3.5Å; N260-Y280 HydrophobicContact CB-CD1 3.96Å; N260-Y280 HydrophobicContact CB-CD2 4.06Å; N260-Y280 HydrophobicContact CB-CE1 4.25Å; N260-Y280 HydrophobicContact CB-CE2 4.34Å; N260-Y280 HydrophobicContact CB-CG 3.86Å; N260-Y280 VanDerWaalsContact ND2-CD1 3.35Å; N260-Y280 WeakPolarHBondContact ND2-CD1 3.24Å; N260-Y280 WeakPolarHBondContact ND2-CE1 2.93Å; N260-C285 HydrophobicContact CB-CB 4.36Å; N260-C285 PolarHBondContact ND2-O 3.45Å
261G81.4Confident71.1Confident24 Ų2481 Ų8125%0.24744%0.438CS..EExtended strand (participates in β ladder)trans-166.2172.3-176.200000114.4C258 I275C258-G261 VanDerWaalsContact CB-O 3.28Å; C258-G261 WeakPolarHBondContact CB-O 3.4Å; G261-I275 CarbonylContact C-O 3.4Å; G261-I275 WeakPolarHBondContact CA-O 3.41Å
262L84.8Confident71.4Confident114 Ų11480.9 Ų80.960%0.59743%0.434SS*.EExtended strand (participates in β ladder)trans-96125.6178.3-179.567.7000110.7C274 I275L262-C274 WeakPolarHBondContact O-CA 3.28Å; L262-I275 HydrophobicContact CB-CB 4.47Å; L262-I275 PolarHBondContact N-O 3.08Å; L262-I275 PolarHBondContact O-N 3.45Å
263C82.4Confident72.1Confident30 Ų3084 Ų8420%0.20345%0.447CS..EExtended strand (participates in β ladder)trans-77.3129.3174.3-169.70000110.9C253 C258C253-C263 VanDerWaalsContact CA-SG 3.55Å; C253-C263 HydrophobicContact CB-CB 4.06Å; C253-C263 WeakPolarHBondContact CB-SG 3.3Å; C253-C263 WeakPolarHBondContact SG-CB 3.49Å; C253-C263 CovalentContact SG-SG 2.07Å; C253-C263 PolarHBondContact SG-SG 3.3Å; C258-C263 WeakPolarHBondContact SG-CA 3.2Å; C258-C263 VanDerWaalsContact SG-CB 3.53Å; C258-C263 PolarHBondContact SG-N 3.15Å
264V81.3Confident72.6Confident53 Ų5383.3 Ų83.332%0.32144%0.443SS..EExtended strand (participates in β ladder)trans-127.5149.4166.1-57.90000109.6G266 K273 I275V264-G266 PolarHBondContact O-N 2.04Å; V264-K273 HydrophobicContact CG2-CB 3.88Å; V264-K273 HydrophobicContact CG2-CD 4.42Å; V264-K273 HydrophobicContact CG2-CG 4.34Å; V264-K273 WeakPolarHBondContact CG2-O 3.33Å; V264-K273 PolarHBondContact N-O 3.44Å; V264-K273 PolarHBondContact O-N 2.94Å; V264-I275 HydrophobicContact CG1-CD1 4.31Å
265D70.7Confident73Confident115 Ų11582 Ų8262%0.61543%0.434SS*.EExtended strand (participates in β ladder)trans-59.4134.2173.6-98.7-24.7000110.6
266G67.5Low73.3Confident23 Ų2380 Ų8024%0.23742%0.416CS..  trans-73.5175.5-179.600000113V264 R268 E271V264-G266 PolarHBondContact O-N 2.04Å; G266-R268 VanDerWaalsContact C-N 3.28Å; G266-R268 PolarHBondContact O-N 3.14Å; G266-E271 WeakPolarHBondContact CA-O 3.03Å; G266-E271 PolarHBondContact N-O 2.93Å
267R64.9Low73.6Confident251 Ų25179.3 Ų79.395%0.94741%0.408SS*.SBendtrans-76.9-11.8-178.7-75.2-168.7-82.7-157.7-3.7113.9
268R59.8Low73Confident178 Ų17887.4 Ų87.467%0.67244%0.443SS*.SBendtrans-125.4147.5179.3-65.2176.2176.1166.2-2.9109.6G266 G270 E271G266-R268 VanDerWaalsContact C-N 3.28Å; G266-R268 PolarHBondContact O-N 3.14Å; R268-G270 PolarHBondContact O-N 2.83Å; R268-G270 VanDerWaalsContact O-N 3.15Å; R268-E271 HydrophobicContact CB-CG 4.18Å; R268-E271 WeakPolarHBondContact CD-OE1 3.21Å; R268-E271 IonicContact NH1-OE1 2.65Å; R268-E271 PolarHBondContact O-N 3.01Å
269V53.6Low71.9Confident101 Ų10188.2 Ų88.261%0.61246%0.455SS*.THydrogen-bonded Turntrans-53.1119.9173.4178.30000108.7
270G56.7Low71.3Confident21 Ų2188.7 Ų88.722%0.21645%0.447CS..THydrogen-bonded Turntrans87.110.2-178.200000116.5K252 R268K252-G270 VanDerWaalsContact CD-O 3.24Å; K252-G270 WeakPolarHBondContact CD-O 3.41Å; K252-G270 WeakPolarHBondContact CE-O 3.44Å; K252-G270 PolarHBondContact NZ-O 3.44Å; R268-G270 PolarHBondContact O-N 2.83Å; R268-G270 VanDerWaalsContact O-N 3.15Å
271E60.7Low70.9Confident88 Ų8888 Ų8841%0.41145%0.45SS..  trans-105140.4168.6-70.9177-177.900110.3G266 R268G266-E271 WeakPolarHBondContact CA-O 3.03Å; G266-E271 PolarHBondContact N-O 2.93Å; R268-E271 HydrophobicContact CB-CG 4.18Å; R268-E271 WeakPolarHBondContact CD-OE1 3.21Å; R268-E271 IonicContact NH1-OE1 2.65Å; R268-E271 PolarHBondContact O-N 3.01Å
272F71Confident70.2Confident74 Ų7488.5 Ų88.533%0.32546%0.455SS..EExtended strand (participates in β ladder)trans-111.3156166.267.3-87.1000108.7P257P257-F272 HydrophobicContact CB-CD1 4.45Å; P257-F272 HydrophobicContact CB-CD2 4.04Å; P257-F272 HydrophobicContact CB-CE1 4.15Å; P257-F272 HydrophobicContact CB-CE2 3.71Å; P257-F272 HydrophobicContact CB-CG 4.41Å; P257-F272 HydrophobicContact CB-CZ 3.77Å; P257-F272 HydrophobicContact CG-CB 4.42Å; P257-F272 HydrophobicContact CG-CD1 4.18Å; P257-F272 HydrophobicContact CG-CD2 3.58Å; P257-F272 HydrophobicContact CG-CE1 4.37Å; P257-F272 HydrophobicContact CG-CE2 3.81Å; P257-F272 HydrophobicContact CG-CG 3.8Å; P257-F272 HydrophobicContact CG-CZ 4.2Å
273K78.6Confident69.7Low130 Ų13088.2 Ų88.257%0.56546%0.458SS*.EExtended strand (participates in β ladder)trans-127.8124.4172.8179.4-177.1178.4-172.10109.1V264V264-K273 HydrophobicContact CG2-CB 3.88Å; V264-K273 HydrophobicContact CG2-CD 4.42Å; V264-K273 HydrophobicContact CG2-CG 4.34Å; V264-K273 WeakPolarHBondContact CG2-O 3.33Å; V264-K273 PolarHBondContact N-O 3.44Å; V264-K273 PolarHBondContact O-N 2.94Å
274C81.5Confident69.4Low15 Ų1589 Ų8910%0.10146%0.46CS..EExtended strand (participates in β ladder)trans-90.2133.9170.7-60.80000110.7C258 L262 V283 C285C258-C274 WeakPolarHBondContact CA-SG 3.08Å; C258-C274 HydrophobicContact CB-CB 3.83Å; C258-C274 WeakPolarHBondContact CB-SG 3.14Å; C258-C274 WeakPolarHBondContact SG-CA 3.02Å; C258-C274 WeakPolarHBondContact SG-CB 3.5Å; C258-C274 CovalentContact SG-SG 2.02Å; C258-C274 PolarHBondContact SG-SG 2.74Å; L262-C274 WeakPolarHBondContact O-CA 3.28Å; C274-V283 WeakPolarHBondContact CB-O 3.49Å; C274-V283 PolarHBondContact SG-O 3.35Å; C274-C285 WeakPolarHBondContact CB-SG 3.41Å
275I79.4Confident69.2Low93 Ų9386.5 Ų86.548%0.47745%0.445SS..EExtended strand (participates in β ladder)trans-95.2109.7166.3-56.1174.1000107G261 L262 V264G261-I275 CarbonylContact C-O 3.4Å; G261-I275 WeakPolarHBondContact CA-O 3.41Å; L262-I275 HydrophobicContact CB-CB 4.47Å; L262-I275 PolarHBondContact N-O 3.08Å; L262-I275 PolarHBondContact O-N 3.45Å; V264-I275 HydrophobicContact CG1-CD1 4.31Å
276C78.4Confident69.5Low44 Ų4483.9 Ų83.930%0.29744%0.435SS..EExtended strand (participates in β ladder)trans-80.6145.5-174.5-53.80000113Y280 C285C276-Y280 VanDerWaalsContact CB-O 3.27Å; C276-Y280 WeakPolarHBondContact CB-O 3.33Å; C276-C285 WeakPolarHBondContact CA-SG 3.48Å; C276-C285 HydrophobicContact CB-CB 3.6Å; C276-C285 WeakPolarHBondContact CB-SG 3.37Å; C276-C285 PolarHBondContact N-SG 3.07Å; C276-C285 WeakPolarHBondContact SG-CA 3.22Å; C276-C285 WeakPolarHBondContact SG-CB 3.34Å; C276-C285 CovalentContact SG-SG 2.03Å; C276-C285 PolarHBondContact SG-SG 3.31Å
277Q77.1Confident69.3Low119 Ų11984.8 Ų84.856%0.55644%0.435SS*.PPolyproline II helixtrans-66.8156.1169-69.4177.5-10.800111N260 G279 Y280N260-Q277 WeakPolarHBondContact O-CG 3.39Å; N260-Q277 PolarHBondContact O-N 3.5Å; Q277-G279 PolarHBondContact O-N 3.48Å; Q277-Y280 HydrophobicContact CB-CD2 4.15Å; Q277-Y280 PolarHBondContact O-N 3.39Å
278E64.6Low69.1Low201 Ų20176.1 Ų76.194%0.93941%0.413SS*.THydrogen-bonded Turntrans-58.5128179-164.3171.1-169.400110.5
279G56.8Low69.3Low37 Ų3774.9 Ų74.938%0.38142%0.419SS..THydrogen-bonded Turntrans90.50.9-173.700000115.7Q277Q277-G279 PolarHBondContact O-N 3.48Å
280Y67.3Low70.1Confident107 Ų10772.5 Ų72.542%0.4240%0.403SS..EExtended strand (participates in β ladder)trans-122.3144176.1-64.5-88.3000112N260 C276 Q277 L287N260-Y280 HydrophobicContact CB-CD1 3.96Å; N260-Y280 HydrophobicContact CB-CD2 4.06Å; N260-Y280 HydrophobicContact CB-CE1 4.25Å; N260-Y280 HydrophobicContact CB-CE2 4.34Å; N260-Y280 HydrophobicContact CB-CG 3.86Å; N260-Y280 VanDerWaalsContact ND2-CD1 3.35Å; N260-Y280 WeakPolarHBondContact ND2-CD1 3.24Å; N260-Y280 WeakPolarHBondContact ND2-CE1 2.93Å; C276-Y280 VanDerWaalsContact CB-O 3.27Å; C276-Y280 WeakPolarHBondContact CB-O 3.33Å; Q277-Y280 HydrophobicContact CB-CD2 4.15Å; Q277-Y280 PolarHBondContact O-N 3.39Å; Y280-L287 CarbonylContact C-O 3.49Å; Y280-L287 WeakPolarHBondContact CA-O 3.28Å
281G69.8Low70.9Confident29 Ų2972.7 Ų72.730%0.29940%0.401SS..EExtended strand (participates in β ladder)trans-138.8179.8178.900000112.9C285 S286 L287G281-C285 CarbonylContact O-C 3.56Å; G281-C285 VanDerWaalsContact O-CA 3.27Å; G281-C285 WeakPolarHBondContact O-CA 3.04Å; G281-S286 PolarHBondContact O-N 3.31Å; G281-L287 PolarHBondContact N-O 2.85Å; G281-L287 WeakPolarHBondContact O-CA 3.34Å; G281-L287 VanDerWaalsContact O-CB 3.28Å; G281-L287 WeakPolarHBondContact O-CB 3.41Å; G281-L287 PolarHBondContact O-N 3.28Å
282G67.9Low71.8Confident35 Ų3569.5 Ų69.536%0.36139%0.388SS..SBendtrans97.8170.5-176.400000113.7D284 C285G282-D284 VanDerWaalsContact C-N 3.25Å; G282-D284 PolarHBondContact O-N 3.36Å; G282-C285 PolarHBondContact O-N 3.49Å
283V73.1Confident71.9Confident108 Ų10871.7 Ų71.766%0.65540%0.402SS*.SBendtrans-67.8-25.1-177.2-71.20000113.3C274C274-V283 WeakPolarHBondContact CB-O 3.49Å; C274-V283 PolarHBondContact SG-O 3.35Å
284D76.8Confident71.6Confident47 Ų4771.1 Ų71.125%0.25141%0.411SS..SBendtrans-1153.6178.765.4-14000113.3P257 V259 G282 S286P257-D284 WeakPolarHBondContact O-CB 3.38Å; V259-D284 PolarHBondContact N-O 2.94Å; G282-D284 VanDerWaalsContact C-N 3.25Å; G282-D284 PolarHBondContact O-N 3.36Å; D284-S286 VanDerWaalsContact C-N 3.33Å; D284-S286 VanDerWaalsContact CG-OG 3.24Å; D284-S286 PolarHBondContact O-N 2.96Å; D284-S286 VanDerWaalsContact OD1-CB 3.28Å; D284-S286 WeakPolarHBondContact OD1-CB 3.28Å; D284-S286 PolarHBondContact OD1-N 3.02Å; D284-S286 VanDerWaalsContact OD1-N 3.08Å; D284-S286 PolarHBondContact OD1-OG 2.94Å; D284-S286 WeakPolarHBondContact OD2-CB 3.22Å; D284-S286 PolarHBondContact OD2-OG 2.04Å
285C77.2Confident71.6Confident0 Ų073.7 Ų73.70%043%0.429CS..SBendtrans64.428.7-175.7-47.30000115N260 C274 C276 G281 G282N260-C285 HydrophobicContact CB-CB 4.36Å; N260-C285 PolarHBondContact ND2-O 3.45Å; C274-C285 WeakPolarHBondContact CB-SG 3.41Å; C276-C285 WeakPolarHBondContact CA-SG 3.48Å; C276-C285 HydrophobicContact CB-CB 3.6Å; C276-C285 WeakPolarHBondContact CB-SG 3.37Å; C276-C285 PolarHBondContact N-SG 3.07Å; C276-C285 WeakPolarHBondContact SG-CA 3.22Å; C276-C285 WeakPolarHBondContact SG-CB 3.34Å; C276-C285 CovalentContact SG-SG 2.03Å; C276-C285 PolarHBondContact SG-SG 3.31Å; G281-C285 CarbonylContact O-C 3.56Å; G281-C285 VanDerWaalsContact O-CA 3.27Å; G281-C285 WeakPolarHBondContact O-CA 3.04Å; G282-C285 PolarHBondContact O-N 3.49Å
286S76.7Confident71.8Confident60 Ų6070.9 Ų70.942%0.4242%0.417SS..  trans-87.6-18.5177.562.10000114.7G281 D284G281-S286 PolarHBondContact O-N 3.31Å; D284-S286 VanDerWaalsContact C-N 3.33Å; D284-S286 VanDerWaalsContact CG-OG 3.24Å; D284-S286 PolarHBondContact O-N 2.96Å; D284-S286 VanDerWaalsContact OD1-CB 3.28Å; D284-S286 WeakPolarHBondContact OD1-CB 3.28Å; D284-S286 PolarHBondContact OD1-N 3.02Å; D284-S286 VanDerWaalsContact OD1-N 3.08Å; D284-S286 PolarHBondContact OD1-OG 2.94Å; D284-S286 WeakPolarHBondContact OD2-CB 3.22Å; D284-S286 PolarHBondContact OD2-OG 2.04Å
287L64.4Low72.2Confident42 Ų4269.3 Ų69.322%0.2241%0.407CS..EExtended strand (participates in β ladder)trans-84.5137-172.8-53.4175.5000111.3Y280 G281 Y311Y280-L287 CarbonylContact C-O 3.49Å; Y280-L287 WeakPolarHBondContact CA-O 3.28Å; G281-L287 PolarHBondContact N-O 2.85Å; G281-L287 WeakPolarHBondContact O-CA 3.34Å; G281-L287 VanDerWaalsContact O-CB 3.28Å; G281-L287 WeakPolarHBondContact O-CB 3.41Å; G281-L287 PolarHBondContact O-N 3.28Å; L287-Y311 WeakPolarHBondContact CD2-O 3.23Å
288S59.6Low72.6Confident70 Ų7068.1 Ų68.149%0.4940%0.401SS..EExtended strand (participates in β ladder)trans-102.3164.5174.479.10000112.3N290S288-N290 PolarHBondContact O-N 2.87Å
289D64.8Low73.3Confident151 Ų15161.9 Ų61.981%0.80737%0.374SS*.SBendtrans-48.1-23-167.9-81.9-22.1000117.5
290N69.9Low74.5Confident52 Ų5267.8 Ų67.828%0.27839%0.392SS..  trans-138.2102.5167.5-172.4-15.2000111S288 C292 I293S288-N290 PolarHBondContact O-N 2.87Å; N290-C292 PolarHBondContact O-N 2.8Å; N290-C292 VanDerWaalsContact O-N 3.08Å; N290-C292 WeakPolarHBondContact OD1-CB 3.15Å; N290-C292 PolarHBondContact OD1-N 2.97Å; N290-I293 HydrophobicContact CB-CB 4.45Å; N290-I293 HydrophobicContact CB-CD1 4.43Å; N290-I293 HydrophobicContact CB-CG1 4.42Å; N290-I293 WeakPolarHBondContact ND2-CD1 3.08Å; N290-I293 PolarHBondContact O-N 3.1Å
291P72.4Confident75.3Confident25 Ų2562.9 Ų62.916%0.16237%0.373CS..THydrogen-bonded Turntrans-68.8-9.2-17727.7-34.1000113.9P296 G312 Y313P291-P296 WeakPolarHBondContact O-CD 3.09Å; P291-G312 VanDerWaalsContact CG-O 3.28Å; P291-G312 WeakPolarHBondContact CG-O 3.34Å; P291-Y313 HydrophobicContact CB-CD1 3.92Å; P291-Y313 HydrophobicContact CB-CG 4.5Å
292C80.3Confident76.2Confident20 Ų2065 Ų6514%0.13538%0.382CS..THydrogen-bonded Turntrans-91.12173.2-69.60000113.5N290 P294 S295 C303N290-C292 PolarHBondContact O-N 2.8Å; N290-C292 VanDerWaalsContact O-N 3.08Å; N290-C292 WeakPolarHBondContact OD1-CB 3.15Å; N290-C292 PolarHBondContact OD1-N 2.97Å; C292-P294 VanDerWaalsContact C-C 3.5Å; C292-P294 CarbonylContact C-O 3.54Å; C292-P294 CarbonylContact O-C 3.56Å; C292-S295 VanDerWaalsContact O-CA 3.22Å; C292-S295 WeakPolarHBondContact O-CA 3.47Å; C292-S295 PolarHBondContact O-N 3.13Å; C292-C303 VanDerWaalsContact CA-SG 3.52Å; C292-C303 HydrophobicContact CB-CB 3.76Å; C292-C303 WeakPolarHBondContact CB-SG 2.85Å; C292-C303 VanDerWaalsContact SG-C 3.55Å; C292-C303 WeakPolarHBondContact SG-CB 3.11Å; C292-C303 CovalentContact SG-SG 2.05Å; C292-C303 PolarHBondContact SG-SG 3.48Å
293I72.4Confident77.1Confident121 Ų12164.8 Ų64.862%0.62137%0.374SS*.SBendtrans-127.1106.3179.8-56.6179.6000109.7N290N290-I293 HydrophobicContact CB-CB 4.45Å; N290-I293 HydrophobicContact CB-CD1 4.43Å; N290-I293 HydrophobicContact CB-CG1 4.42Å; N290-I293 WeakPolarHBondContact ND2-CD1 3.08Å; N290-I293 PolarHBondContact O-N 3.1Å
294P72.9Confident77.8Confident118 Ų11863.1 Ų63.177%0.76637%0.365SS*.SBendcis-70.5154.7-3.329.7-33.9000112.8C292 P296C292-P294 VanDerWaalsContact C-C 3.5Å; C292-P294 CarbonylContact C-O 3.54Å; C292-P294 CarbonylContact O-C 3.56Å; P294-P296 VanDerWaalsContact O-CD 3.28Å; P294-P296 WeakPolarHBondContact O-CD 3.48Å
295S81.7Confident78Confident68 Ų6865.4 Ų65.448%0.47638%0.376SS..  trans-60.8119-178.2177.10000110.6C292 C297C292-S295 VanDerWaalsContact O-CA 3.22Å; C292-S295 WeakPolarHBondContact O-CA 3.47Å; C292-S295 PolarHBondContact O-N 3.13Å; S295-C297 PolarHBondContact O-N 2.89Å; S295-C297 PolarHBondContact OG-N 3.49Å
296P83.2Confident78.1Confident35 Ų3568.1 Ų68.123%0.22739%0.39CS..  trans-74.5-17.9175.530.2-34.1000112.2P291 P294 Y313 I325P291-P296 WeakPolarHBondContact O-CD 3.09Å; P294-P296 VanDerWaalsContact O-CD 3.28Å; P294-P296 WeakPolarHBondContact O-CD 3.48Å; P296-Y313 HydrophobicContact CB-CD2 4.42Å; P296-Y313 HydrophobicContact CB-CE1 4.13Å; P296-Y313 HydrophobicContact CB-CE2 3.82Å; P296-Y313 HydrophobicContact CG-CD1 3.96Å; P296-Y313 HydrophobicContact CG-CD2 3.48Å; P296-Y313 VanDerWaalsContact CG-CD2 3.48Å; P296-Y313 HydrophobicContact CG-CE1 3.82Å; P296-Y313 HydrophobicContact CG-CE2 3.37Å; P296-Y313 HydrophobicContact CG-CG 3.79Å; P296-I325 HydrophobicContact CB-CG2 4.47Å; P296-I325 WeakPolarHBondContact O-CB 3.18Å; P296-I325 WeakPolarHBondContact O-CG2 3.04Å
297C86.7Confident77.9Confident11 Ų1173 Ų737%0.07441%0.408CS..  trans-74.5125.2-178.4-490000110.8S295 A301 C303 C315S295-C297 PolarHBondContact O-N 2.89Å; S295-C297 PolarHBondContact OG-N 3.49Å; C297-A301 HydrophobicContact CB-CB 3.92Å; C297-A301 VanDerWaalsContact CB-O 3.26Å; C297-A301 WeakPolarHBondContact CB-O 2.97Å; C297-C303 WeakPolarHBondContact SG-CB 3.32Å; C297-C315 WeakPolarHBondContact CA-SG 3.12Å; C297-C315 HydrophobicContact CB-CB 3.75Å; C297-C315 WeakPolarHBondContact CB-SG 3.21Å; C297-C315 VanDerWaalsContact SG-CA 3.53Å; C297-C315 WeakPolarHBondContact SG-CB 3.32Å; C297-C315 CovalentContact SG-SG 2.02Å; C297-C315 PolarHBondContact SG-SG 3.3Å
298Q85.6Confident78.4Confident94 Ų9476.5 Ų76.544%0.43944%0.436SS..SBendtrans-83.5170.1176.5-60.7-171.18.700111.4E300 A301 I325Q298-E300 PolarHBondContact O-N 2.87Å; Q298-A301 VanDerWaalsContact O-CB 3.31Å; Q298-A301 WeakPolarHBondContact O-CB 3.24Å; Q298-A301 PolarHBondContact O-N 3.18Å; Q298-A301 VanDerWaalsContact O-N 3.12Å; Q298-I325 WeakPolarHBondContact CB-O 3.17Å; Q298-I325 HydrophobicContact CG-CD1 4.04Å; Q298-I325 HydrophobicContact CG-CG1 4.33Å; Q298-I325 PolarHBondContact N-O 3.27Å
299N80.6Confident79Confident69 Ų6974.5 Ų74.537%0.36942%0.422SS..THydrogen-bonded Turntrans55.235.3177.4-58.7-50000113.7A301 F321 C326N299-A301 PolarHBondContact O-N 2.98Å; N299-F321 HydrophobicContact CB-CD1 3.81Å; N299-F321 HydrophobicContact CB-CE1 3.79Å; N299-F321 HydrophobicContact CB-CG 4.21Å; N299-F321 HydrophobicContact CB-CZ 4.22Å; N299-F321 WeakPolarHBondContact ND2-CD1 3.32Å; N299-F321 VanDerWaalsContact ND2-CE1 3.31Å; N299-F321 WeakPolarHBondContact ND2-CE1 3.15Å; N299-C326 PolarHBondContact ND2-O 3.4Å
300E82.1Confident79.2Confident161 Ų16171.8 Ų71.875%0.75241%0.413SS*.THydrogen-bonded Turntrans56.229.3-179.6-52.8171.4176.900113.5Q298 K318Q298-E300 PolarHBondContact O-N 2.87Å; E300-K318 IonicContact OE2-NZ 2.73Å; E300-K318 PolarHBondContact OE2-NZ 2.88Å
301A83.6Confident79.4Confident5 Ų576 Ų764%0.04143%0.426CS..PPolyproline II helixtrans-70.4136.2177.300000111.1C297 Q298 N299 C303 T316 C326C297-A301 HydrophobicContact CB-CB 3.92Å; C297-A301 VanDerWaalsContact CB-O 3.26Å; C297-A301 WeakPolarHBondContact CB-O 2.97Å; Q298-A301 VanDerWaalsContact O-CB 3.31Å; Q298-A301 WeakPolarHBondContact O-CB 3.24Å; Q298-A301 PolarHBondContact O-N 3.18Å; Q298-A301 VanDerWaalsContact O-N 3.12Å; N299-A301 PolarHBondContact O-N 2.98Å; A301-C303 PolarHBondContact O-N 3.24Å; A301-T316 WeakPolarHBondContact CB-O 3.18Å; A301-C326 HydrophobicContact CB-CB 3.77Å; A301-C326 WeakPolarHBondContact CB-SG 3.29Å
302P88.6Confident79.6Confident72 Ų7275 Ų7547%0.46842%0.42SS..PPolyproline II helixtrans-61.2128.9174.5-22.731.4000112.2T316P302-T316 WeakPolarHBondContact CD-O 3.48Å; P302-T316 PolarHBondContact O-N 3.33Å; P302-T316 VanDerWaalsContact O-N 3.11Å; P302-T316 PolarHBondContact O-OG1 3Å
303C87.2Confident79.7Confident31 Ų3176.1 Ų76.121%0.20942%0.422CS..EExtended strand (participates in β ladder)trans-95.3131.5172.4-172.50000110.3C292 C297 A301C292-C303 VanDerWaalsContact CA-SG 3.52Å; C292-C303 HydrophobicContact CB-CB 3.76Å; C292-C303 WeakPolarHBondContact CB-SG 2.85Å; C292-C303 VanDerWaalsContact SG-C 3.55Å; C292-C303 WeakPolarHBondContact SG-CB 3.11Å; C292-C303 CovalentContact SG-SG 2.05Å; C292-C303 PolarHBondContact SG-SG 3.48Å; C297-C303 WeakPolarHBondContact SG-CB 3.32Å; A301-C303 PolarHBondContact O-N 3.24Å
304V86.9Confident80.2Confident74 Ų7472.5 Ų72.545%0.44841%0.407SS..EExtended strand (participates in β ladder)trans-120.8139.1170.2-63.30000110.1N306 Y313 S314V304-N306 PolarHBondContact O-N 2.9Å; V304-Y313 CarbonylContact O-C 3.15Å; V304-Y313 WeakPolarHBondContact O-CA 3.29Å; V304-S314 WeakPolarHBondContact CG2-O 3.32Å; V304-S314 PolarHBondContact N-O 3.12Å; V304-S314 PolarHBondContact O-N 3.38Å
305I81.7Confident80.9Confident95 Ų9567.6 Ų67.649%0.48738%0.375SS..EExtended strand (participates in β ladder)trans-66.3121.7173.5-59.6173.9000107.6M307I305-M307 HydrophobicContact CG2-CG 4.43Å; I305-M307 HydrophobicContact CG2-SD 4.47Å
306N79.6Confident81Confident57 Ų5767.8 Ų67.831%0.30537%0.374SS..  trans-134.996.8179.2-175.2-8.3000109.3V304 S308 S309 G312V304-N306 PolarHBondContact O-N 2.9Å; N306-S308 PolarHBondContact O-N 2.85Å; N306-S308 VanDerWaalsContact OD1-CB 3.28Å; N306-S308 WeakPolarHBondContact OD1-CB 3.46Å; N306-S308 PolarHBondContact OD1-N 3.05Å; N306-S309 VanDerWaalsContact O-CB 3.22Å; N306-S309 WeakPolarHBondContact O-CB 3.46Å; N306-S309 PolarHBondContact O-N 3.26Å; N306-G312 CarbonylContact C-O 3.49Å; N306-G312 PolarHBondContact N-O 3.26Å; N306-G312 CarbonylContact O-C 3.58Å; N306-G312 WeakPolarHBondContact O-CA 3.37Å
307M70.9Confident80.8Confident162 Ų16268.5 Ų68.580%0.79838%0.379SS*.THydrogen-bonded Turntrans-71.3-6.6179.9-64.9-59.5-142.100114.1I305 S309I305-M307 HydrophobicContact CG2-CG 4.43Å; I305-M307 HydrophobicContact CG2-SD 4.47Å; M307-S309 VanDerWaalsContact C-N 3.31Å
308S74.9Confident80.4Confident116 Ų11672.8 Ų72.881%0.81140%0.397SS*.THydrogen-bonded Turntrans-81.4-14.8169.2-49.30000112.2N306N306-S308 PolarHBondContact O-N 2.85Å; N306-S308 VanDerWaalsContact OD1-CB 3.28Å; N306-S308 WeakPolarHBondContact OD1-CB 3.46Å; N306-S308 PolarHBondContact OD1-N 3.05Å
309S73.1Confident79.5Confident27 Ų2777.6 Ų77.619%0.18942%0.419CS..SBendtrans-81.1141.4174.2179.50000110N306 M307 Y311 G312 Y313N306-S309 VanDerWaalsContact O-CB 3.22Å; N306-S309 WeakPolarHBondContact O-CB 3.46Å; N306-S309 PolarHBondContact O-N 3.26Å; M307-S309 VanDerWaalsContact C-N 3.31Å; S309-Y311 PolarHBondContact O-N 2.87Å; S309-Y311 PolarHBondContact OG-N 2.89Å; S309-G312 PolarHBondContact O-N 2.01Å; S309-Y313 WeakPolarHBondContact CB-O 3.5Å; S309-Y313 PolarHBondContact OG-O 2.94Å
310P68Low78.4Confident95 Ų9576 Ų7662%0.61742%0.419SS*.THydrogen-bonded Turntrans-54.5-24.3173.4-22.431.4000113.6
311Y74.3Confident77.8Confident140 Ų14071.1 Ų71.155%0.54940%0.395SS..THydrogen-bonded Turntrans-99.2-3.1-176.7-46.8-72.5000113.5L287 S309 Y313L287-Y311 WeakPolarHBondContact CD2-O 3.23Å; S309-Y311 PolarHBondContact O-N 2.87Å; S309-Y311 PolarHBondContact OG-N 2.89Å; Y311-Y313 HydrophobicContact CG-CE1 4.29Å; Y311-Y313 WeakPolarHBondContact O-CD1 3.29Å; Y311-Y313 PolarHBondContact O-N 3.48Å
312G76.6Confident76.8Confident4 Ų474.1 Ų74.14%0.04141%0.408CS..SBendtrans74.50.8-177.400000115.4P291 N306 S309P291-G312 VanDerWaalsContact CG-O 3.28Å; P291-G312 WeakPolarHBondContact CG-O 3.34Å; N306-G312 CarbonylContact C-O 3.49Å; N306-G312 PolarHBondContact N-O 3.26Å; N306-G312 CarbonylContact O-C 3.58Å; N306-G312 WeakPolarHBondContact O-CA 3.37Å; S309-G312 PolarHBondContact O-N 2.01Å
313Y82.7Confident75.7Confident44 Ų4472.1 Ų72.117%0.17340%0.4CS..EExtended strand (participates in β ladder)trans-137.4165178.170-92.1000112.7P291 P296 V304 S309 Y311 I325P291-Y313 HydrophobicContact CB-CD1 3.92Å; P291-Y313 HydrophobicContact CB-CG 4.5Å; P296-Y313 HydrophobicContact CB-CD2 4.42Å; P296-Y313 HydrophobicContact CB-CE1 4.13Å; P296-Y313 HydrophobicContact CB-CE2 3.82Å; P296-Y313 HydrophobicContact CG-CD1 3.96Å; P296-Y313 HydrophobicContact CG-CD2 3.48Å; P296-Y313 VanDerWaalsContact CG-CD2 3.48Å; P296-Y313 HydrophobicContact CG-CE1 3.82Å; P296-Y313 HydrophobicContact CG-CE2 3.37Å; P296-Y313 HydrophobicContact CG-CG 3.79Å; V304-Y313 CarbonylContact O-C 3.15Å; V304-Y313 WeakPolarHBondContact O-CA 3.29Å; S309-Y313 WeakPolarHBondContact CB-O 3.5Å; S309-Y313 PolarHBondContact OG-O 2.94Å; Y311-Y313 HydrophobicContact CG-CE1 4.29Å; Y311-Y313 WeakPolarHBondContact O-CD1 3.29Å; Y311-Y313 PolarHBondContact O-N 3.48Å; Y313-I325 HydrophobicContact CE2-CG2 4.06Å
314S84.1Confident75.1Confident44 Ų4473.5 Ų73.531%0.30842%0.419SS..EExtended strand (participates in β ladder)trans-141.1139.3171.1-1750000110V304V304-S314 WeakPolarHBondContact CG2-O 3.32Å; V304-S314 PolarHBondContact N-O 3.12Å; V304-S314 PolarHBondContact O-N 3.38Å
315C86.8Confident74.9Confident15 Ų1572 Ų7210%0.10141%0.409CS..EExtended strand (participates in β ladder)trans-103.5133.8175.6-57.20000110.1C297C297-C315 WeakPolarHBondContact CA-SG 3.12Å; C297-C315 HydrophobicContact CB-CB 3.75Å; C297-C315 WeakPolarHBondContact CB-SG 3.21Å; C297-C315 VanDerWaalsContact SG-CA 3.53Å; C297-C315 WeakPolarHBondContact SG-CB 3.32Å; C297-C315 CovalentContact SG-SG 2.02Å; C297-C315 PolarHBondContact SG-SG 3.3Å
316T83.4Confident74.8Confident73 Ų7367.5 Ų67.545%0.44839%0.385SS..  trans-99.5113.8169.750.30000109.1A301 P302A301-T316 WeakPolarHBondContact CB-O 3.18Å; P302-T316 WeakPolarHBondContact CD-O 3.48Å; P302-T316 PolarHBondContact O-N 3.33Å; P302-T316 VanDerWaalsContact O-N 3.11Å; P302-T316 PolarHBondContact O-OG1 3Å
317C79.9Confident74.5Confident50 Ų5068.6 Ų68.634%0.33839%0.389SS..PPolyproline II helixtrans-79.4141.6-175.5-50.50000112.5F321 C326C317-F321 HydrophobicContact CB-CB 4.28Å; C317-F321 WeakPolarHBondContact CB-O 3.3Å; C317-C326 WeakPolarHBondContact CA-SG 3.16Å; C317-C326 HydrophobicContact CB-CB 3.72Å; C317-C326 WeakPolarHBondContact CB-SG 3.44Å; C317-C326 PolarHBondContact N-SG 3.16Å; C317-C326 VanDerWaalsContact N-SG 3.42Å; C317-C326 WeakPolarHBondContact SG-CA 3.25Å; C317-C326 WeakPolarHBondContact SG-CB 3.31Å; C317-C326 CovalentContact SG-SG 2.04Å; C317-C326 PolarHBondContact SG-SG 2.91Å
318K77.3Confident74.1Confident100 Ų10064.3 Ų64.344%0.43537%0.371SS..PPolyproline II helixtrans-65.5159.4168.2-69.8179.6-176.3172.30109.6E300 G320 F321E300-K318 IonicContact OE2-NZ 2.73Å; E300-K318 PolarHBondContact OE2-NZ 2.88Å; K318-G320 PolarHBondContact O-N 3.5Å; K318-F321 PolarHBondContact O-N 2.82Å
319E67.9Low73.2Confident195 Ų19561.6 Ų61.691%0.91136%0.356SS*.THydrogen-bonded Turntrans-55.3128.7178.4-161.2170.8-16400110.9
320G57.7Low72.2Confident35 Ų3563.4 Ų63.436%0.36136%0.361SS..THydrogen-bonded Turntrans91-6-176.100000116K318 F322 E330K318-G320 PolarHBondContact O-N 3.5Å; G320-F322 VanDerWaalsContact C-CE2 3.44Å; G320-E330 PolarHBondContact O-N 2.87Å; G320-E330 VanDerWaalsContact O-N 3.1Å
321F68.6Low70.9Confident59 Ų5961.9 Ų61.926%0.25935%0.352SS..EExtended strand (participates in β ladder)trans-116.6143.8177-67.1-90.3000112.9N299 C317 K318 C326 V328 A329N299-F321 HydrophobicContact CB-CD1 3.81Å; N299-F321 HydrophobicContact CB-CE1 3.79Å; N299-F321 HydrophobicContact CB-CG 4.21Å; N299-F321 HydrophobicContact CB-CZ 4.22Å; N299-F321 WeakPolarHBondContact ND2-CD1 3.32Å; N299-F321 VanDerWaalsContact ND2-CE1 3.31Å; N299-F321 WeakPolarHBondContact ND2-CE1 3.15Å; C317-F321 HydrophobicContact CB-CB 4.28Å; C317-F321 WeakPolarHBondContact CB-O 3.3Å; K318-F321 PolarHBondContact O-N 2.82Å; F321-C326 HydrophobicContact CB-CB 4.44Å; F321-V328 CarbonylContact C-O 3.42Å; F321-V328 VanDerWaalsContact CA-O 3.23Å; F321-V328 WeakPolarHBondContact CA-O 3.31Å; F321-A329 HydrophobicContact CD1-CB 3.91Å; F321-A329 HydrophobicContact CE1-CB 3.56Å; F321-A329 HydrophobicContact CZ-CB 4.28Å
322F63.1Low69.7Low69 Ų6957.9 Ų57.930%0.30334%0.339SS..EExtended strand (participates in β ladder)trans-144.2166.7-173.7-55.1-95.5000111G320 C326 E327 V328 E330G320-F322 VanDerWaalsContact C-CE2 3.44Å; F322-C326 CarbonylContact O-C 3.36Å; F322-C326 VanDerWaalsContact O-C 3.26Å; F322-C326 VanDerWaalsContact O-CA 3.3Å; F322-C326 WeakPolarHBondContact O-CA 3.21Å; F322-E327 PolarHBondContact O-N 2.03Å; F322-V328 HydrophobicContact CB-CB 4.37Å; F322-V328 PolarHBondContact N-O 3.37Å; F322-V328 WeakPolarHBondContact O-CB 3.04Å; F322-V328 PolarHBondContact O-N 3.1Å; F322-E330 HydrophobicContact CD2-CB 4.21Å; F322-E330 HydrophobicContact CD2-CG 3.58Å; F322-E330 WeakPolarHBondContact CD2-OE2 3.46Å; F322-E330 HydrophobicContact CE2-CB 4.02Å; F322-E330 HydrophobicContact CE2-CG 3.7Å; F322-E330 WeakPolarHBondContact CE2-OE2 3.14Å; F322-E330 WeakPolarHBondContact CZ-OE2 3.32Å
323G64Low68Low29 Ų2958.4 Ų58.430%0.29934%0.344SS..SBendtrans118.5173.917900000112.4I325 E327G323-I325 PolarHBondContact O-N 2.96Å; G323-E327 WeakPolarHBondContact CA-OE1 2.99Å; G323-E327 WeakPolarHBondContact CA-OE2 3.43Å
324G74.6Confident66.1Low61 Ų6159.1 Ų59.163%0.62935%0.354SS*.SBendtrans-67.4-28.8178.100000112.1E327G324-E327 PolarHBondContact N-OE2 2.84Å
325I82.7Confident64Low43 Ų4358.3 Ų58.322%0.22135%0.348CS..SBendtrans-123.218.3177.359.9174.8000112P296 Q298 Y313 G323 E327P296-I325 HydrophobicContact CB-CG2 4.47Å; P296-I325 WeakPolarHBondContact O-CB 3.18Å; P296-I325 WeakPolarHBondContact O-CG2 3.04Å; Q298-I325 WeakPolarHBondContact CB-O 3.17Å; Q298-I325 HydrophobicContact CG-CD1 4.04Å; Q298-I325 HydrophobicContact CG-CG1 4.33Å; Q298-I325 PolarHBondContact N-O 3.27Å; Y313-I325 HydrophobicContact CE2-CG2 4.06Å; G323-I325 PolarHBondContact O-N 2.96Å; I325-E327 VanDerWaalsContact C-N 3.28Å; I325-E327 WeakPolarHBondContact CA-OE2 3.25Å; I325-E327 HydrophobicContact CG1-CB 4.06Å; I325-E327 HydrophobicContact CG1-CG 4.31Å; I325-E327 WeakPolarHBondContact CG1-OE2 3.28Å; I325-E327 PolarHBondContact N-OE2 3.27Å; I325-E327 PolarHBondContact O-N 3.33Å
326C81.1Confident61.7Low0 Ų065.7 Ų65.70%038%0.381CS..SBendtrans62.428.8179.3-49.20000114.8N299 A301 C317 F321 F322N299-C326 PolarHBondContact ND2-O 3.4Å; A301-C326 HydrophobicContact CB-CB 3.77Å; A301-C326 WeakPolarHBondContact CB-SG 3.29Å; C317-C326 WeakPolarHBondContact CA-SG 3.16Å; C317-C326 HydrophobicContact CB-CB 3.72Å; C317-C326 WeakPolarHBondContact CB-SG 3.44Å; C317-C326 PolarHBondContact N-SG 3.16Å; C317-C326 VanDerWaalsContact N-SG 3.42Å; C317-C326 WeakPolarHBondContact SG-CA 3.25Å; C317-C326 WeakPolarHBondContact SG-CB 3.31Å; C317-C326 CovalentContact SG-SG 2.04Å; C317-C326 PolarHBondContact SG-SG 2.91Å; F321-C326 HydrophobicContact CB-CB 4.44Å; F322-C326 CarbonylContact O-C 3.36Å; F322-C326 VanDerWaalsContact O-C 3.26Å; F322-C326 VanDerWaalsContact O-CA 3.3Å; F322-C326 WeakPolarHBondContact O-CA 3.21Å
327E73.3Confident59.4Low80 Ų8066.7 Ų66.737%0.37439%0.387SS..  trans-73-24.1-177.367.4-74.3-178.700114.5F322 G323 G324 I325F322-E327 PolarHBondContact O-N 2.03Å; G323-E327 WeakPolarHBondContact CA-OE1 2.99Å; G323-E327 WeakPolarHBondContact CA-OE2 3.43Å; G324-E327 PolarHBondContact N-OE2 2.84Å; I325-E327 VanDerWaalsContact C-N 3.28Å; I325-E327 WeakPolarHBondContact CA-OE2 3.25Å; I325-E327 HydrophobicContact CG1-CB 4.06Å; I325-E327 HydrophobicContact CG1-CG 4.31Å; I325-E327 WeakPolarHBondContact CG1-OE2 3.28Å; I325-E327 PolarHBondContact N-OE2 3.27Å; I325-E327 PolarHBondContact O-N 3.33Å
328V61.1Low57.5Low71 Ų7166.5 Ų66.543%0.4339%0.393SS..EExtended strand (participates in β ladder)trans-91.3114.7-173.9-1740000109.7F321 F322F321-V328 CarbonylContact C-O 3.42Å; F321-V328 VanDerWaalsContact CA-O 3.23Å; F321-V328 WeakPolarHBondContact CA-O 3.31Å; F322-V328 HydrophobicContact CB-CB 4.37Å; F322-V328 PolarHBondContact N-O 3.37Å; F322-V328 WeakPolarHBondContact O-CB 3.04Å; F322-V328 PolarHBondContact O-N 3.1Å
329A57.7Low55.7Low60 Ų6070.3 Ų70.350%0.49641%0.413SS..EExtended strand (participates in β ladder)trans-90.3121.116600000108.7F321F321-A329 HydrophobicContact CD1-CB 3.91Å; F321-A329 HydrophobicContact CE1-CB 3.56Å; F321-A329 HydrophobicContact CZ-CB 4.28Å
330E51.5Low54.6Low64 Ų6462 Ų6230%0.29938%0.376SS..PPolyproline II helixtrans-75.7143-170.2-99.1-179.9157.100114.4G320 F322 L332G320-E330 PolarHBondContact O-N 2.87Å; G320-E330 VanDerWaalsContact O-N 3.1Å; F322-E330 HydrophobicContact CD2-CB 4.21Å; F322-E330 HydrophobicContact CD2-CG 3.58Å; F322-E330 WeakPolarHBondContact CD2-OE2 3.46Å; F322-E330 HydrophobicContact CE2-CB 4.02Å; F322-E330 HydrophobicContact CE2-CG 3.7Å; F322-E330 WeakPolarHBondContact CE2-OE2 3.14Å; F322-E330 WeakPolarHBondContact CZ-OE2 3.32Å; E330-L332 HydrophobicContact CB-CG 4.2Å; E330-L332 HydrophobicContact CG-CG 4.2Å; E330-L332 WeakPolarHBondContact OE1-CD2 3.41Å; E330-L332 WeakPolarHBondContact OE2-CD2 3.39Å; E330-L332 WeakPolarHBondContact OE2-CG 3.42Å
331P41.2Very low54.2Low63 Ų6362.7 Ų62.741%0.40938%0.375SS..PPolyproline II helix-97.8125.8102.2-18.432.3000112.9A333 C340P331-A333 PolarHBondContact O-N 2.87Å; P331-C340 WeakPolarHBondContact CB-O 3.27Å; P331-C340 WeakPolarHBondContact CG-O 3.44Å
332L49.2Very low53.3Low56 Ų5661 Ų6129%0.29337%0.37SS..SBendtrans-60.4112.3-180-70.9131.5000111E330 Y399E330-L332 HydrophobicContact CB-CG 4.2Å; E330-L332 HydrophobicContact CG-CG 4.2Å; E330-L332 WeakPolarHBondContact OE1-CD2 3.41Å; E330-L332 WeakPolarHBondContact OE2-CD2 3.39Å; E330-L332 WeakPolarHBondContact OE2-CG 3.42Å; L332-Y399 HydrophobicContact CB-CE2 4.47Å; L332-Y399 HydrophobicContact CD2-CE2 4.1Å; L332-Y399 PolarHBondContact O-OH 3.3Å
333A40.4Very low52.6Low16 Ų1662.2 Ų62.213%0.13238%0.376CS..  trans79.890.5-172.200000115.7P331 C340 V344 F351 F393 Y399P331-A333 PolarHBondContact O-N 2.87Å; A333-C340 PolarHBondContact O-SG 3Å; A333-C340 VanDerWaalsContact O-SG 3.34Å; A333-V344 HydrophobicContact CB-CG2 4.43Å; A333-F351 HydrophobicContact CB-CE1 4.21Å; A333-F393 HydrophobicContact CB-CD1 4.37Å; A333-F393 HydrophobicContact CB-CG 4.41Å; A333-Y399 WeakPolarHBondContact CA-OH 3.17Å; A333-Y399 WeakPolarHBondContact CB-OH 3.32Å; A333-Y399 PolarHBondContact N-OH 2.83Å
334C41.6Very low52.1Low59 Ų5962 Ų6240%0.39937%0.369SS..  trans-101.9142.6157.3-65.10000110.2C340C334-C340 HydrophobicContact CB-CB 4.21Å
335P40Very low51.1Low27 Ų2762.1 Ų62.118%0.17536%0.356CS..  trans-59.2162.316325.6-31.1000110.7V337 F392P335-V337 PolarHBondContact O-N 2.83Å; P335-F392 WeakPolarHBondContact CA-O 3.23Å; P335-F392 HydrophobicContact CB-CD1 4.31Å
336Q39.4Very low49.9Very low169 Ų16967.3 Ų67.379%0.7937%0.372SS*.SBendtrans-55.5-15.4177.5-75.7-169.6-25.500113.7
337V35.8Very low48.8Very low94 Ų9475.2 Ų75.257%0.5741%0.409SS*.SBendtrans-141.6119.2-176.4-171.80000110P335P335-V337 PolarHBondContact O-N 2.83Å
338G39.3Very low48Very low46 Ų4674.2 Ų74.247%0.47441%0.409SS..SBendtrans117.7165170.400000116.5
339E39.9Very low47.7Very low180 Ų18070.9 Ų70.984%0.84139%0.388SS*.  trans-83.4131.5170-69.1-177.817600110L359E339-L359 VanDerWaalsContact O-CD2 3.28Å; E339-L359 WeakPolarHBondContact O-CD2 3.48Å
340C44.4Very low47.3Very low21 Ų2170.2 Ų70.214%0.14238%0.376CS..  trans-141.5143.2-174.6177.80000111.4P331 A333 C334 V342P331-C340 WeakPolarHBondContact CB-O 3.27Å; P331-C340 WeakPolarHBondContact CG-O 3.44Å; A333-C340 PolarHBondContact O-SG 3Å; A333-C340 VanDerWaalsContact O-SG 3.34Å; C334-C340 HydrophobicContact CB-CB 4.21Å; C340-V342 WeakPolarHBondContact SG-CG2 3.44Å
341S49.2Very low47.5Very low49 Ų4967.4 Ų67.434%0.34336%0.363SS..  trans-125.872.8169.656.30000110.6K354 Q357S341-K354 PolarHBondContact O-N 2.98Å; S341-Q357 PolarHBondContact OG-NE2 3.43Å
342V49.8Very low47.7Very low24 Ų2466.6 Ų66.615%0.14536%0.357CS..EExtended strand (participates in β ladder)trans-98.6133.1171.6173.40000108.5C340 F351C340-V342 WeakPolarHBondContact SG-CG2 3.44Å; V342-F351 HydrophobicContact CG1-CB 3.93Å; V342-F351 HydrophobicContact CG1-CD1 3.91Å; V342-F351 HydrophobicContact CG1-CG 4.42Å
343E48.1Very low47.6Very low94 Ų9464.1 Ų64.144%0.43935%0.345SS..EExtended strand (participates in β ladder)trans-97.3143.8165.4-71.2-169.814700109.9V352 K354E343-V352 PolarHBondContact N-O 3.48Å; E343-V352 PolarHBondContact O-N 2.68Å; E343-K354 VanDerWaalsContact CD-NZ 3.29Å; E343-K354 HydrophobicContact CG-CD 3.88Å; E343-K354 HydrophobicContact CG-CG 4.21Å; E343-K354 WeakPolarHBondContact OE1-CE 3.43Å; E343-K354 IonicContact OE1-NZ 3.03Å; E343-K354 PolarHBondContact OE1-NZ 3.26Å; E343-K354 WeakPolarHBondContact OE2-CE 3.47Å; E343-K354 IonicContact OE2-NZ 2.7Å
344V53.2Low47.6Very low25 Ų2570.2 Ų70.215%0.15237%0.368CS..EExtended strand (participates in β ladder)trans-114.2121.8177.2-1750000109.2A333 R346 F351 Y399A333-V344 HydrophobicContact CB-CG2 4.43Å; V344-R346 PolarHBondContact O-N 3.29Å; V344-F351 HydrophobicContact CB-CE1 4.44Å; V344-F351 HydrophobicContact CG1-CE1 4.15Å; V344-F351 HydrophobicContact CG1-CE2 4.43Å; V344-F351 HydrophobicContact CG1-CZ 4.03Å; V344-F351 HydrophobicContact CG2-CD1 3.6Å; V344-F351 HydrophobicContact CG2-CE1 3.43Å; V344-F351 VanDerWaalsContact CG2-CE1 3.43Å; V344-F351 HydrophobicContact CG2-CG 4.46Å; V344-F351 HydrophobicContact CG2-CZ 4.16Å; V344-Y399 HydrophobicContact CG1-CE1 4.21Å; V344-Y399 HydrophobicContact CG2-CE1 4Å; V344-Y399 WeakPolarHBondContact CG2-OH 3.26Å
345D54.6Low47.6Very low64 Ų6468.4 Ų68.434%0.34236%0.359SS..  trans-70.6113.1163.5-179.2-21.2000108.7E347 T348 C349 L350D345-E347 VanDerWaalsContact C-N 3.25Å; D345-E347 PolarHBondContact O-N 3.29Å; D345-E347 WeakPolarHBondContact OD1-CA 3.42Å; D345-E347 WeakPolarHBondContact OD1-CB 3.31Å; D345-E347 PolarHBondContact OD1-N 3.11Å; D345-T348 VanDerWaalsContact CB-OG1 3.29Å; D345-T348 WeakPolarHBondContact CB-OG1 3Å; D345-T348 PolarHBondContact OD1-N 2.87Å; D345-T348 WeakPolarHBondContact OD2-CB 3.02Å; D345-T348 WeakPolarHBondContact OD2-CG2 3.41Å; D345-T348 PolarHBondContact OD2-OG1 3.36Å; D345-C349 WeakPolarHBondContact O-CA 3.25Å; D345-C349 PolarHBondContact O-N 3.23Å; D345-L350 HydrophobicContact CB-CB 4.13Å; D345-L350 PolarHBondContact N-O 2.85Å
346R57.1Low47.6Very low151 Ų15170.1 Ų70.157%0.5737%0.37SS*.THydrogen-bonded Turntrans-68.9-20.3-178.6-67-174179.7177.92113.7V344 C400 K401V344-R346 PolarHBondContact O-N 3.29Å; R346-C400 PolarHBondContact O-SG 3.05Å; R346-K401 PolarHBondContact O-N 3.43Å; R346-K401 VanDerWaalsContact O-N 3.16Å
347E58.3Low47.6Very low166 Ų16663.5 Ų63.578%0.77634%0.34SS*.THydrogen-bonded Turntrans-88-45.1177.7-64.8-164.4158.100111.5D345D345-E347 VanDerWaalsContact C-N 3.25Å; D345-E347 PolarHBondContact O-N 3.29Å; D345-E347 WeakPolarHBondContact OD1-CA 3.42Å; D345-E347 WeakPolarHBondContact OD1-CB 3.31Å; D345-E347 PolarHBondContact OD1-N 3.11Å
348T55.8Low47.6Very low59 Ų5966.3 Ų66.336%0.36234%0.344SS..THydrogen-bonded Turntrans-98.5-2.9-175.969.80000114.3D345 L350 L504D345-T348 VanDerWaalsContact CB-OG1 3.29Å; D345-T348 WeakPolarHBondContact CB-OG1 3Å; D345-T348 PolarHBondContact OD1-N 2.87Å; D345-T348 WeakPolarHBondContact OD2-CB 3.02Å; D345-T348 WeakPolarHBondContact OD2-CG2 3.41Å; D345-T348 PolarHBondContact OD2-OG1 3.36Å; T348-L350 PolarHBondContact O-N 3.11Å; T348-L350 WeakPolarHBondContact OG1-CB 3.34Å; T348-L504 WeakPolarHBondContact O-CD2 3.23Å
349C55.4Low47.3Very low1 Ų165.5 Ų65.51%0.00733%0.329CS..  trans48.932-172.3-44.10000112.7D345 F351 C400 Y402 F403D345-C349 WeakPolarHBondContact O-CA 3.25Å; D345-C349 PolarHBondContact O-N 3.23Å; C349-F351 WeakPolarHBondContact O-CD2 3.33Å; C349-F351 WeakPolarHBondContact O-CE2 3.07Å; C349-C400 WeakPolarHBondContact CA-SG 3.46Å; C349-C400 HydrophobicContact CB-CB 3.92Å; C349-C400 WeakPolarHBondContact CB-SG 3.37Å; C349-C400 PolarHBondContact N-SG 2.94Å; C349-C400 WeakPolarHBondContact SG-CB 3.3Å; C349-C400 CovalentContact SG-SG 2Å; C349-C400 PolarHBondContact SG-SG 2.67Å; C349-Y402 WeakPolarHBondContact SG-CB 3.44Å; C349-F403 HydrophobicContact CB-CE2 4.07Å; C349-F403 HydrophobicContact CB-CZ 4.32Å
350L50Low46.7Very low47 Ų4761.2 Ų61.225%0.24631%0.308CS..EExtended strand (participates in β ladder)trans-87.1126.2179.4-176.172.6000109.1D345 T348 V352 T527 V529D345-L350 HydrophobicContact CB-CB 4.13Å; D345-L350 PolarHBondContact N-O 2.85Å; T348-L350 PolarHBondContact O-N 3.11Å; T348-L350 WeakPolarHBondContact OG1-CB 3.34Å; L350-V352 HydrophobicContact CD2-CG2 3.87Å; L350-V352 HydrophobicContact CG-CG2 4.01Å; L350-T527 HydrophobicContact CD1-CG2 4.33Å; L350-T527 WeakPolarHBondContact CD1-O 3.23Å; L350-V529 HydrophobicContact CD1-CB 3.78Å; L350-V529 HydrophobicContact CD1-CG2 3.38Å; L350-V529 HydrophobicContact CD2-CB 4.42Å; L350-V529 HydrophobicContact CG-CB 4.44Å; L350-V529 HydrophobicContact CG-CG2 4.46Å
351F54Low45.8Very low4 Ų464.3 Ų64.32%0.01833%0.33CS..EExtended strand (participates in β ladder)trans-96.3118.2178.4-65.1-102.2000108.3A333 V342 V344 C349 F393 Y399 F403 L411 A526 T527 C528 V529A333-F351 HydrophobicContact CB-CE1 4.21Å; V342-F351 HydrophobicContact CG1-CB 3.93Å; V342-F351 HydrophobicContact CG1-CD1 3.91Å; V342-F351 HydrophobicContact CG1-CG 4.42Å; V344-F351 HydrophobicContact CB-CE1 4.44Å; V344-F351 HydrophobicContact CG1-CE1 4.15Å; V344-F351 HydrophobicContact CG1-CE2 4.43Å; V344-F351 HydrophobicContact CG1-CZ 4.03Å; V344-F351 HydrophobicContact CG2-CD1 3.6Å; V344-F351 HydrophobicContact CG2-CE1 3.43Å; V344-F351 VanDerWaalsContact CG2-CE1 3.43Å; V344-F351 HydrophobicContact CG2-CG 4.46Å; V344-F351 HydrophobicContact CG2-CZ 4.16Å; C349-F351 WeakPolarHBondContact O-CD2 3.33Å; C349-F351 WeakPolarHBondContact O-CE2 3.07Å; F351-F393 AromaticContact CD1-CE1 3.98Å; F351-F393 HydrophobicContact CD1-CE1 3.98Å; F351-F393 AromaticContact CD1-CZ 3.9Å; F351-F393 HydrophobicContact CD1-CZ 3.9Å; F351-F393 AromaticContact CE1-CE1 3.58Å; F351-F393 HydrophobicContact CE1-CE1 3.58Å; F351-F393 AromaticContact CE1-CE2 3.7Å; F351-F393 HydrophobicContact CE1-CE2 3.7Å; F351-F393 AromaticContact CE1-CZ 3.09Å; F351-F393 HydrophobicContact CE1-CZ 3.09Å; F351-F393 AromaticContact CE2-CZ 3.95Å; F351-F393 HydrophobicContact CE2-CZ 3.95Å; F351-F393 HydrophobicContact CZ-CE1 4.05Å; F351-F393 AromaticContact CZ-CE2 3.67Å; F351-F393 HydrophobicContact CZ-CE2 3.67Å; F351-F393 AromaticContact CZ-CZ 3.14Å; F351-F393 HydrophobicContact CZ-CZ 3.14Å; F351-Y399 HydrophobicContact CE1-CE1 4.02Å; F351-Y399 HydrophobicContact CZ-CE1 4.08Å; F351-F403 HydrophobicContact CE2-CE2 4.28Å; F351-F403 HydrophobicContact CZ-CE2 4.15Å; F351-L411 HydrophobicContact CD2-CD2 4.32Å; F351-L411 HydrophobicContact CG-CD2 4.34Å; F351-A526 HydrophobicContact CD2-CB 3.56Å; F351-A526 HydrophobicContact CE2-CB 3.17Å; F351-A526 HydrophobicContact CZ-CB 4.01Å; F351-T527 PolarHBondContact N-O 2.67Å; F351-C528 HydrophobicContact CB-CB 4.42Å; F351-C528 WeakPolarHBondContact O-CA 3.49Å; F351-V529 PolarHBondContact O-N 2.84Å; F351-V529 VanDerWaalsContact O-N 3.1Å
352V46.8Very low44.6Very low46 Ų4668.1 Ų68.128%0.27935%0.346SS..EExtended strand (participates in β ladder)trans-119.1119.2-177.9-175.30000108.7E343 L350 P531E343-V352 PolarHBondContact N-O 3.48Å; E343-V352 PolarHBondContact O-N 2.68Å; L350-V352 HydrophobicContact CD2-CG2 3.87Å; L350-V352 HydrophobicContact CG-CG2 4.01Å; V352-P531 HydrophobicContact CG1-CG 4Å
353S47.3Very low43.7Very low5 Ų574.4 Ų74.44%0.03538%0.379CS..EExtended strand (participates in β ladder)trans-75.4128.5170.6-175.80000109.5G355 Q357 P531S353-G355 PolarHBondContact O-N 2.95Å; S353-G355 PolarHBondContact OG-O 2.83Å; S353-Q357 PolarHBondContact OG-NE2 3.46Å; S353-P531 WeakPolarHBondContact O-CG 3.1Å
354K40.5Very low42.5Very low144 Ų14481.4 Ų81.463%0.62640%0.401SS*.SBendtrans-75.4-5.9176.7-90.1-177147.1170.30114.3S341 E343S341-K354 PolarHBondContact O-N 2.98Å; E343-K354 VanDerWaalsContact CD-NZ 3.29Å; E343-K354 HydrophobicContact CG-CD 3.88Å; E343-K354 HydrophobicContact CG-CG 4.21Å; E343-K354 WeakPolarHBondContact OE1-CE 3.43Å; E343-K354 IonicContact OE1-NZ 3.03Å; E343-K354 PolarHBondContact OE1-NZ 3.26Å; E343-K354 WeakPolarHBondContact OE2-CE 3.47Å; E343-K354 IonicContact OE2-NZ 2.7Å
355G41.8Very low41.4Very low21 Ų2184.9 Ų84.922%0.21643%0.425CS..SBendtrans-174.3-175.5176.700000115.3S353 Q357S353-G355 PolarHBondContact O-N 2.95Å; S353-G355 PolarHBondContact OG-O 2.83Å; G355-Q357 PolarHBondContact O-N 2.96Å
356P38.8Very low40Very low62 Ų6287.7 Ų87.740%0.40345%0.445SS..  trans-52.6118.5165.5-25.635.9000111.2F358 T373P356-F358 HydrophobicContact CB-CD2 4.27Å; P356-F358 HydrophobicContact CB-CE2 3.64Å; P356-F358 HydrophobicContact CB-CZ 3.92Å; P356-T373 HydrophobicContact CB-CG2 3.48Å; P356-T373 VanDerWaalsContact CB-CG2 3.48Å; P356-T373 HydrophobicContact CG-CG2 3.8Å
357Q39Very low38.7Very low31 Ų3189.4 Ų89.415%0.14546%0.459CS..  trans-90.5112.9174-56.9-64-32.400108.2S341 S353 G355 Y375S341-Q357 PolarHBondContact OG-NE2 3.43Å; S353-Q357 PolarHBondContact OG-NE2 3.46Å; G355-Q357 PolarHBondContact O-N 2.96Å; Q357-Y375 HydrophobicContact CB-CD1 4.06Å; Q357-Y375 HydrophobicContact CB-CE1 4.46Å; Q357-Y375 HydrophobicContact CG-CD1 4.41Å; Q357-Y375 HydrophobicContact CG-CE1 4.46Å; Q357-Y375 VanDerWaalsContact N-CE1 3.33Å
358F37.1Very low37.3Very low152 Ų15289.1 Ų89.167%0.66746%0.458SS*.BIsolated β-bridgetrans-99.484175.4-62.5-80.8000109.6P356 F360P356-F358 HydrophobicContact CB-CD2 4.27Å; P356-F358 HydrophobicContact CB-CE2 3.64Å; P356-F358 HydrophobicContact CB-CZ 3.92Å; F358-F360 PolarHBondContact O-N 3.13Å
359L32.7Very low36.1Very low29 Ų2991.8 Ų91.815%0.15247%0.466CS..  trans-83.667.1174.5-65.7167.7000110.2E339 F377E339-L359 VanDerWaalsContact O-CD2 3.28Å; E339-L359 WeakPolarHBondContact O-CD2 3.48Å; L359-F377 HydrophobicContact CD1-CD1 3.38Å; L359-F377 HydrophobicContact CD1-CE1 3.69Å; L359-F377 HydrophobicContact CD1-CG 4.36Å
360F27.5Very low34.9Very low90 Ų9099.4 Ų99.440%0.39551%0.506SS..  trans-117.3117.1170.4-69.8-80.6000110.8F358 A376 K475F358-F360 PolarHBondContact O-N 3.13Å; F360-A376 HydrophobicContact CZ-CB 4.1Å; F360-K475 HydrophobicContact CE1-CD 4.29Å; F360-K475 VanDerWaalsContact CE2-NZ 3.28Å; F360-K475 HydrophobicContact CZ-CD 3.74Å
361S24.2Very low34.1Very low87 Ų87103.7 Ų103.761%0.60853%0.529SS*.  trans-110.7100.8154.3166.20000107.9K378S361-K378 PolarHBondContact O-NZ 3.48Å
362N24.2Very low33.2Very low128 Ų128104 Ų10468%0.68453%0.532SS*.SBendtrans179.795.1135.1-87.4-1.5000106.6
363D30.2Very low32.6Very low156 Ų156103.6 Ų103.683%0.83453%0.53SS*.SBendtrans38.8103159-54.2-23.4000118.8
364R24.2Very low32.1Very low242 Ų242104.1 Ų104.191%0.91353%0.532SS*.  trans7291.2162-54.4-175.4-177.7-166.30.4116.2
365C30.3Very low32.3Very low97 Ų9798.4 Ų98.466%0.65551%0.507SS*.  trans-95119.7148.9-77.90000108.4
366T25.3Very low32.1Very low123 Ų12397.6 Ų97.676%0.75550%0.498SS*.  trans-66.3138.5179.444.60000111.2E368T366-E368 PolarHBondContact O-N 2.78Å
367H29.9Very low32.4Very low188 Ų18896.3 Ų96.387%0.8749%0.486SS*.SBendtrans-63.619-170.5-108.7-85.1000117.4
368E28.5Very low32.3Very low159 Ų15999.3 Ų99.374%0.74350%0.499SS*.  trans-122.150.6-162.8-67-171.7164.300115.3T366T366-E368 PolarHBondContact O-N 2.78Å
369H29.6Very low32.4Very low116 Ų11694.3 Ų94.354%0.53748%0.477SS..  trans-14991.1159.5-74.8-75.7000110.7E467H369-E467 IonicContact CE1-OE1 3.67Å; H369-E467 IonicContact CG-OE1 3.98Å; H369-E467 IonicContact ND1-OE1 2.71Å; H369-E467 PolarHBondContact ND1-OE1 3.17Å
370L31.8Very low32.5Very low160 Ų16096.7 Ų96.784%0.83849%0.494SS*.  trans-82.4-2.3-175-96.6146.1000115.5
371N33.2Very low33Very low138 Ų13898.7 Ų98.774%0.73851%0.514SS*.SBendtrans-109.63.1-162.2-69-8.9000117.1
372A34.6Very low33.7Very low9 Ų997.9 Ų97.97%0.07452%0.52CS..  trans-150.4111.5167.500000110.5L374 E467 I468A372-L374 PolarHBondContact O-N 3.27Å; A372-E467 HydrophobicContact CB-CB 4.43Å; A372-E467 HydrophobicContact CB-CG 4.13Å; A372-I468 HydrophobicContact CB-CG1 4.07Å
373T34.9Very low34.4Very low39 Ų3998.2 Ų98.224%0.23951%0.512CS..  trans-81.295.7173.4-46.80000109.6P356 Y375P356-T373 HydrophobicContact CB-CG2 3.48Å; P356-T373 VanDerWaalsContact CB-CG2 3.48Å; P356-T373 HydrophobicContact CG-CG2 3.8Å; T373-Y375 HydrophobicContact CG2-CD2 4.32Å; T373-Y375 HydrophobicContact CG2-CE1 4.05Å; T373-Y375 HydrophobicContact CG2-CE2 3.71Å
374L36Very low34.8Very low16 Ų1697.1 Ų97.18%0.08451%0.506CS..  trans-88.7116.7172.3-162.290.7000109.4A372 I468 Q471 K475 I485A372-L374 PolarHBondContact O-N 3.27Å; L374-I468 HydrophobicContact CD1-CG2 4.21Å; L374-Q471 VanDerWaalsContact CB-OE1 3.22Å; L374-Q471 HydrophobicContact CD2-CB 4.21Å; L374-K475 HydrophobicContact CD2-CD 4.49Å; L374-I485 HydrophobicContact CD1-CG2 3.38Å; L374-I485 HydrophobicContact CD2-CD1 4.2Å; L374-I485 HydrophobicContact CD2-CG1 4.36Å; L374-I485 HydrophobicContact CD2-CG2 3.51Å; L374-I485 HydrophobicContact CG-CG2 3.33Å
375Y44.2Very low35.2Very low24 Ų2492.4 Ų92.49%0.09450%0.495CS..EExtended strand (participates in β ladder)trans-90.1128.5175.8-58.2-94000109Q357 T373 I485 I486 Y530Q357-Y375 HydrophobicContact CB-CD1 4.06Å; Q357-Y375 HydrophobicContact CB-CE1 4.46Å; Q357-Y375 HydrophobicContact CG-CD1 4.41Å; Q357-Y375 HydrophobicContact CG-CE1 4.46Å; Q357-Y375 VanDerWaalsContact N-CE1 3.33Å; T373-Y375 HydrophobicContact CG2-CD2 4.32Å; T373-Y375 HydrophobicContact CG2-CE1 4.05Å; T373-Y375 HydrophobicContact CG2-CE2 3.71Å; Y375-I485 CarbonylContact O-C 3.59Å; Y375-I485 WeakPolarHBondContact O-CA 3.35Å; Y375-I486 PolarHBondContact O-N 3.04Å; Y375-Y530 HydrophobicContact CD1-CE1 4.15Å; Y375-Y530 HydrophobicContact CD2-CD1 4.37Å; Y375-Y530 AromaticContact CD2-CE1 3.84Å; Y375-Y530 HydrophobicContact CD2-CE1 3.84Å; Y375-Y530 HydrophobicContact CE1-CD1 4.46Å; Y375-Y530 HydrophobicContact CE1-CE1 4.07Å; Y375-Y530 AromaticContact CE2-CD1 3.89Å; Y375-Y530 HydrophobicContact CE2-CD1 3.89Å; Y375-Y530 AromaticContact CE2-CE1 3.79Å; Y375-Y530 HydrophobicContact CE2-CE1 3.79Å; Y375-Y530 HydrophobicContact CG-CE1 4.03Å; Y375-Y530 AromaticContact CZ-CD1 3.95Å; Y375-Y530 AromaticContact CZ-CE1 3.92Å
376A38.8Very low35.7Very low4 Ų497.3 Ų97.33%0.03350%0.499CS..EExtended strand (participates in β ladder)trans-138.1140.4-172.300000110.9F360 V483 A484F360-A376 HydrophobicContact CZ-CB 4.1Å; A376-V483 HydrophobicContact CB-CG1 3.51Å; A376-A484 WeakPolarHBondContact CA-O 3.48Å
377F44.1Very low36.4Very low35 Ų3593.6 Ų93.615%0.15447%0.473CS..EExtended strand (participates in β ladder)trans-117.1134.4176.9-53.1-90000110.4L359 F392 V483 A484 I486L359-F377 HydrophobicContact CD1-CD1 3.38Å; L359-F377 HydrophobicContact CD1-CE1 3.69Å; L359-F377 HydrophobicContact CD1-CG 4.36Å; F377-F392 HydrophobicContact CD1-CE1 4.18Å; F377-F392 HydrophobicContact CD1-CZ 4.04Å; F377-F392 HydrophobicContact CD2-CZ 4.44Å; F377-F392 AromaticContact CE1-CE1 3.53Å; F377-F392 HydrophobicContact CE1-CE1 3.53Å; F377-F392 AromaticContact CE1-CZ 3.55Å; F377-F392 HydrophobicContact CE1-CZ 3.55Å; F377-F392 AromaticContact CE2-CZ 4Å; F377-F392 HydrophobicContact CE2-CZ 4Å; F377-F392 HydrophobicContact CG-CZ 4.48Å; F377-F392 AromaticContact CZ-CE1 3.85Å; F377-F392 HydrophobicContact CZ-CE1 3.85Å; F377-F392 AromaticContact CZ-CZ 3.53Å; F377-F392 HydrophobicContact CZ-CZ 3.53Å; F377-V483 VanDerWaalsContact O-CA 3.31Å; F377-V483 WeakPolarHBondContact O-CA 3.38Å; F377-A484 HydrophobicContact CD2-CB 4.39Å; F377-A484 PolarHBondContact N-O 2.8Å; F377-A484 VanDerWaalsContact N-O 3.15Å; F377-A484 PolarHBondContact O-N 3.18Å; F377-I486 HydrophobicContact CE2-CD1 3.5Å; F377-I486 HydrophobicContact CE2-CG1 3.94Å; F377-I486 HydrophobicContact CZ-CD1 4Å
378K37.5Very low37Very low94 Ų9487.9 Ų87.941%0.40945%0.451SS..EExtended strand (participates in β ladder)trans-100.2125.1174.7-176.4-178-177.3-175.80110S361S361-K378 PolarHBondContact O-NZ 3.48Å
379F38.1Very low37.7Very low47 Ų4780.8 Ų80.821%0.20642%0.419CS..PPolyproline II helixtrans-87.1157.1172.6-57.9-81.2000111.9F387 P482 A484F379-F387 AromaticContact CE1-CD2 3.96Å; F379-F387 HydrophobicContact CE1-CD2 3.96Å; F379-F387 AromaticContact CE1-CE2 3.94Å; F379-F387 HydrophobicContact CE1-CE2 3.94Å; F379-F387 AromaticContact CE2-CD2 3.91Å; F379-F387 HydrophobicContact CE2-CD2 3.91Å; F379-F387 HydrophobicContact CE2-CE2 4.22Å; F379-F387 HydrophobicContact CE2-CG 4.47Å; F379-F387 AromaticContact CZ-CD2 3.26Å; F379-F387 HydrophobicContact CZ-CD2 3.26Å; F379-F387 AromaticContact CZ-CE2 3.28Å; F379-F387 HydrophobicContact CZ-CE2 3.28Å; F379-F387 HydrophobicContact CZ-CG 4.21Å; F379-F387 HydrophobicContact CZ-CZ 4.18Å; F379-P482 HydrophobicContact CB-CG 4.02Å; F379-P482 HydrophobicContact CD2-CB 3.97Å; F379-P482 HydrophobicContact CD2-CG 3.96Å; F379-P482 VanDerWaalsContact CD2-O 3.25Å; F379-P482 WeakPolarHBondContact CD2-O 3.35Å; F379-P482 HydrophobicContact CG-CG 4.44Å; F379-A484 HydrophobicContact CE2-CB 4.23Å; F379-A484 HydrophobicContact CZ-CB 4.42Å
380P35Very low38.5Very low79 Ų7978.6 Ų78.651%0.51341%0.406SS..PPolyproline II helixtrans-55.5143.8166.1-21.832.8000111.2G382 Y383P380-G382 PolarHBondContact O-N 2.92Å; P380-Y383 PolarHBondContact O-N 3.02Å
381T38.3Very low39.1Very low131 Ų13175.6 Ų75.680%0.80439%0.388SS*.THydrogen-bonded Turntrans-57.7123.7175.336.60000110.6
382G38.6Very low39.9Very low71 Ų7170.5 Ų70.573%0.73236%0.359SS*.THydrogen-bonded Turntrans107.6-1.7179.100000116P380 N384P380-G382 PolarHBondContact O-N 2.92Å; G382-N384 PolarHBondContact O-N 3.21Å
383Y38.9Very low40.5Very low135 Ų13570.9 Ų70.953%0.52936%0.359SS..  trans-74.2104.4172.8-146.1-90.6000110P380 E385P380-Y383 PolarHBondContact O-N 3.02Å; Y383-E385 HydrophobicContact CE1-CB 4.24Å
384N38.5Very low41.2Very low132 Ų13275.4 Ų75.471%0.70637%0.372SS*.  trans-106.56.2-171.2-103.5-11.2000114.4G382G382-N384 PolarHBondContact O-N 3.21Å
385E34Very low42.1Very low144 Ų14474.7 Ų74.767%0.67337%0.368SS*.SBendtrans-77.2139.7174.9-67.3-16616400110.8Y383 F387Y383-E385 HydrophobicContact CE1-CB 4.24Å; E385-F387 PolarHBondContact O-N 3.28Å
386W39.6Very low42.5Very low199 Ų19981 Ų8175%0.75439%0.392SS*.  trans-45.2115.3162.4-70.375.9000107.9V388W386-V388 WeakPolarHBondContact O-CG2 3.43Å; W386-V388 PolarHBondContact O-N 2.04Å
387F39.3Very low43.5Very low45 Ų4584.5 Ų84.520%0.19741%0.414CS..  trans-60.3110.9-177.4172.3-109.3000109.5F379 E385 P389 A484F379-F387 AromaticContact CE1-CD2 3.96Å; F379-F387 HydrophobicContact CE1-CD2 3.96Å; F379-F387 AromaticContact CE1-CE2 3.94Å; F379-F387 HydrophobicContact CE1-CE2 3.94Å; F379-F387 AromaticContact CE2-CD2 3.91Å; F379-F387 HydrophobicContact CE2-CD2 3.91Å; F379-F387 HydrophobicContact CE2-CE2 4.22Å; F379-F387 HydrophobicContact CE2-CG 4.47Å; F379-F387 AromaticContact CZ-CD2 3.26Å; F379-F387 HydrophobicContact CZ-CD2 3.26Å; F379-F387 AromaticContact CZ-CE2 3.28Å; F379-F387 HydrophobicContact CZ-CE2 3.28Å; F379-F387 HydrophobicContact CZ-CG 4.21Å; F379-F387 HydrophobicContact CZ-CZ 4.18Å; E385-F387 PolarHBondContact O-N 3.28Å; F387-P389 HydrophobicContact CD1-CG 4.19Å; F387-P389 HydrophobicContact CE1-CB 3.6Å; F387-P389 HydrophobicContact CE1-CG 3.5Å; F387-P389 VanDerWaalsContact CE1-CG 3.5Å; F387-P389 HydrophobicContact CE2-CB 4.16Å; F387-P389 HydrophobicContact CZ-CB 3.39Å; F387-P389 HydrophobicContact CZ-CG 3.86Å; F387-A484 HydrophobicContact CD1-CB 3.58Å; F387-A484 HydrophobicContact CD2-CB 4.41Å; F387-A484 HydrophobicContact CE1-CB 3.25Å; F387-A484 HydrophobicContact CE2-CB 4.18Å; F387-A484 HydrophobicContact CG-CB 4.12Å; F387-A484 HydrophobicContact CZ-CB 3.55Å
388V43.7Very low44.3Very low69 Ų6985.9 Ų85.942%0.41844%0.438SS..  trans-108.8109.6164.3-125.80000106.6W386 Y390W386-V388 WeakPolarHBondContact O-CG2 3.43Å; W386-V388 PolarHBondContact O-N 2.04Å; V388-Y390 HydrophobicContact CB-CD2 3.49Å; V388-Y390 VanDerWaalsContact CB-CD2 3.49Å; V388-Y390 HydrophobicContact CB-CE2 3.63Å; V388-Y390 HydrophobicContact CB-CG 4.13Å; V388-Y390 HydrophobicContact CG1-CD1 4.49Å; V388-Y390 HydrophobicContact CG1-CD2 3.49Å; V388-Y390 VanDerWaalsContact CG1-CD2 3.49Å; V388-Y390 HydrophobicContact CG1-CE1 4.13Å; V388-Y390 HydrophobicContact CG1-CE2 3.06Å; V388-Y390 HydrophobicContact CG1-CG 4.18Å; V388-Y390 HydrophobicContact CG2-CD2 4.31Å; V388-Y390 HydrophobicContact CG2-CE2 4.35Å; V388-Y390 PolarHBondContact O-N 3.23Å
389P42.1Very low45.3Very low10 Ų1083.1 Ų83.17%0.06543%0.425CS..THydrogen-bonded Turntrans-63.418.3-174.97.4-12.7000115.5F387 H391 F392 Y413 L418F387-P389 HydrophobicContact CD1-CG 4.19Å; F387-P389 HydrophobicContact CE1-CB 3.6Å; F387-P389 HydrophobicContact CE1-CG 3.5Å; F387-P389 VanDerWaalsContact CE1-CG 3.5Å; F387-P389 HydrophobicContact CE2-CB 4.16Å; F387-P389 HydrophobicContact CZ-CB 3.39Å; F387-P389 HydrophobicContact CZ-CG 3.86Å; P389-H391 VanDerWaalsContact C-N 3.29Å; P389-H391 PolarHBondContact O-N 3.21Å; P389-F392 HydrophobicContact CB-CE2 4.48Å; P389-Y413 HydrophobicContact CB-CE2 4.2Å; P389-L418 HydrophobicContact CG-CD1 3.5Å; P389-L418 HydrophobicContact CG-CD2 3.98Å; P389-L418 HydrophobicContact CG-CG 4.32Å
390Y47.3Very low46.3Very low70 Ų7081.2 Ų81.228%0.27542%0.418SS..THydrogen-bonded Turntrans-62.9-23.8-170.7-74.9-27.9000114.7V388 Y410 K440V388-Y390 HydrophobicContact CB-CD2 3.49Å; V388-Y390 VanDerWaalsContact CB-CD2 3.49Å; V388-Y390 HydrophobicContact CB-CE2 3.63Å; V388-Y390 HydrophobicContact CB-CG 4.13Å; V388-Y390 HydrophobicContact CG1-CD1 4.49Å; V388-Y390 HydrophobicContact CG1-CD2 3.49Å; V388-Y390 VanDerWaalsContact CG1-CD2 3.49Å; V388-Y390 HydrophobicContact CG1-CE1 4.13Å; V388-Y390 HydrophobicContact CG1-CE2 3.06Å; V388-Y390 HydrophobicContact CG1-CG 4.18Å; V388-Y390 HydrophobicContact CG2-CD2 4.31Å; V388-Y390 HydrophobicContact CG2-CE2 4.35Å; V388-Y390 PolarHBondContact O-N 3.23Å; Y390-Y410 VanDerWaalsContact CB-CD1 3.49Å; Y390-Y410 HydrophobicContact CD1-CD1 4.15Å; Y390-Y410 AromaticContact CG-CD1 3.95Å; Y390-Y410 HydrophobicContact CG-CD1 3.95Å; Y390-Y410 HydrophobicContact CG-CE1 4.2Å; Y390-Y410 WeakPolarHBondContact O-CA 3.03Å; Y390-Y410 WeakPolarHBondContact O-CD1 3.45Å; Y390-K440 HydrophobicContact CE1-CD 4.09Å
391H45.2Very low47.7Very low96 Ų9686.4 Ų86.444%0.44443%0.432SS..  trans-126.898.3-171-56.5-72.7000111.6P389 W408 Y410P389-H391 VanDerWaalsContact C-N 3.29Å; P389-H391 PolarHBondContact O-N 3.21Å; H391-W408 HydrophobicContact CB-CE3 4.26Å; H391-Y410 AromaticContact CE1-CE1 3.2Å; H391-Y410 WeakPolarHBondContact CE1-CE1 3.46Å; H391-Y410 AromaticContact CE1-CZ 3.45Å; H391-Y410 VanDerWaalsContact CE1-CZ 3.45Å; H391-Y410 PolarHBondContact CE1-OH 3.12Å; H391-Y410 AromaticContact ND1-CE1 3.8Å; H391-Y410 AromaticContact NE2-CE1 3.76Å
392F48.9Very low48.9Very low32 Ų3282.1 Ų82.114%0.1440%0.402CS..  trans-102.2-36.3-178.6-108.6-96.6000113.8P335 F377 P389 L411 Y413P335-F392 WeakPolarHBondContact CA-O 3.23Å; P335-F392 HydrophobicContact CB-CD1 4.31Å; F377-F392 HydrophobicContact CD1-CE1 4.18Å; F377-F392 HydrophobicContact CD1-CZ 4.04Å; F377-F392 HydrophobicContact CD2-CZ 4.44Å; F377-F392 AromaticContact CE1-CE1 3.53Å; F377-F392 HydrophobicContact CE1-CE1 3.53Å; F377-F392 AromaticContact CE1-CZ 3.55Å; F377-F392 HydrophobicContact CE1-CZ 3.55Å; F377-F392 AromaticContact CE2-CZ 4Å; F377-F392 HydrophobicContact CE2-CZ 4Å; F377-F392 HydrophobicContact CG-CZ 4.48Å; F377-F392 AromaticContact CZ-CE1 3.85Å; F377-F392 HydrophobicContact CZ-CE1 3.85Å; F377-F392 AromaticContact CZ-CZ 3.53Å; F377-F392 HydrophobicContact CZ-CZ 3.53Å; P389-F392 HydrophobicContact CB-CE2 4.48Å; F392-L411 HydrophobicContact CB-CD1 3.42Å; F392-L411 VanDerWaalsContact CB-CD1 3.42Å; F392-L411 HydrophobicContact CB-CG 3.78Å; F392-L411 HydrophobicContact CD1-CD1 3.74Å; F392-L411 HydrophobicContact CD2-CD1 3.71Å; F392-L411 HydrophobicContact CD2-CG 4.4Å; F392-L411 HydrophobicContact CE1-CD1 4.44Å; F392-L411 HydrophobicContact CE2-CD1 4.43Å; F392-L411 HydrophobicContact CG-CD1 3.32Å; F392-L411 HydrophobicContact CG-CG 4.15Å; F392-Y413 WeakPolarHBondContact CD2-OH 3.49Å; F392-Y413 WeakPolarHBondContact CE2-OH 3.32Å; F392-Y413 WeakPolarHBondContact CZ-OH 3.32Å
393F47.2Very low50Low16 Ų1678.8 Ų78.87%0.0737%0.367CS..EExtended strand (participates in β ladder)trans-159.5166.2177.755.5-89.5000112.8A333 F351 T395 Y399 V409 L411 A526A333-F393 HydrophobicContact CB-CD1 4.37Å; A333-F393 HydrophobicContact CB-CG 4.41Å; F351-F393 AromaticContact CD1-CE1 3.98Å; F351-F393 HydrophobicContact CD1-CE1 3.98Å; F351-F393 AromaticContact CD1-CZ 3.9Å; F351-F393 HydrophobicContact CD1-CZ 3.9Å; F351-F393 AromaticContact CE1-CE1 3.58Å; F351-F393 HydrophobicContact CE1-CE1 3.58Å; F351-F393 AromaticContact CE1-CE2 3.7Å; F351-F393 HydrophobicContact CE1-CE2 3.7Å; F351-F393 AromaticContact CE1-CZ 3.09Å; F351-F393 HydrophobicContact CE1-CZ 3.09Å; F351-F393 AromaticContact CE2-CZ 3.95Å; F351-F393 HydrophobicContact CE2-CZ 3.95Å; F351-F393 HydrophobicContact CZ-CE1 4.05Å; F351-F393 AromaticContact CZ-CE2 3.67Å; F351-F393 HydrophobicContact CZ-CE2 3.67Å; F351-F393 AromaticContact CZ-CZ 3.14Å; F351-F393 HydrophobicContact CZ-CZ 3.14Å; F393-T395 HydrophobicContact CD2-CG2 4.36Å; F393-T395 HydrophobicContact CE2-CG2 4.03Å; F393-Y399 HydrophobicContact CE2-CE1 4.31Å; F393-V409 HydrophobicContact CD2-CB 4.44Å; F393-V409 HydrophobicContact CE2-CB 3.83Å; F393-V409 HydrophobicContact CE2-CG1 3.94Å; F393-V409 HydrophobicContact CE2-CG2 4.35Å; F393-V409 HydrophobicContact CZ-CB 4.05Å; F393-V409 HydrophobicContact CZ-CG1 3.69Å; F393-V409 PolarHBondContact O-N 2.79Å; F393-L411 HydrophobicContact CE1-CD1 4.42Å; F393-L411 HydrophobicContact CE1-CD2 3.89Å; F393-L411 HydrophobicContact CE1-CG 4.16Å; F393-L411 HydrophobicContact CZ-CD2 4.35Å; F393-A526 HydrophobicContact CZ-CB 4.38Å
394W50.8Low50.9Low135 Ų13578.8 Ų78.851%0.51138%0.376SS..EExtended strand (participates in β ladder)trans-101.1126.1178.9-172-83.7000110.5R406 W408W394-R406 HydrophobicContact CZ2-CB 4.3Å; W394-W408 AromaticContact CE3-CD2 3.61Å; W394-W408 HydrophobicContact CE3-CD2 3.61Å; W394-W408 AromaticContact CE3-CE2 3.55Å; W394-W408 HydrophobicContact CE3-CE3 4.02Å; W394-W408 AromaticContact CE3-CG 3.99Å; W394-W408 HydrophobicContact CE3-CG 3.99Å; W394-W408 HydrophobicContact CE3-CH2 4.29Å; W394-W408 AromaticContact CE3-CZ2 3.9Å; W394-W408 HydrophobicContact CE3-CZ2 3.9Å; W394-W408 HydrophobicContact CE3-CZ3 4.36Å; W394-W408 AromaticContact CE3-NE1 3.91Å; W394-W408 AromaticContact CZ3-CD1 3.62Å; W394-W408 AromaticContact CZ3-CD2 3.89Å; W394-W408 HydrophobicContact CZ3-CD2 3.89Å; W394-W408 AromaticContact CZ3-CE2 3.53Å; W394-W408 AromaticContact CZ3-CG 3.93Å; W394-W408 HydrophobicContact CZ3-CG 3.93Å; W394-W408 HydrophobicContact CZ3-CZ2 4.09Å; W394-W408 AromaticContact CZ3-NE1 3.4Å
395T52.9Low51.8Low1 Ų178.8 Ų78.81%0.00637%0.373CS..  trans-84.4156.9179.852.20000113.9F393 Y399 F403 M405 G407 V409F393-T395 HydrophobicContact CD2-CG2 4.36Å; F393-T395 HydrophobicContact CE2-CG2 4.03Å; T395-Y399 HydrophobicContact CG2-CD1 4.35Å; T395-F403 HydrophobicContact CG2-CB 4.12Å; T395-F403 HydrophobicContact CG2-CD1 4.31Å; T395-F403 HydrophobicContact CG2-CD2 3.7Å; T395-F403 HydrophobicContact CG2-CE2 4.2Å; T395-F403 HydrophobicContact CG2-CG 3.78Å; T395-M405 PolarHBondContact OG1-O 3.44Å; T395-G407 PolarHBondContact N-O 2.05Å; T395-G407 PolarHBondContact OG1-N 2.84Å; T395-G407 PolarHBondContact OG1-O 3.39Å; T395-G407 VanDerWaalsContact OG1-O 3.13Å; T395-V409 HydrophobicContact CG2-CB 4.16Å; T395-V409 HydrophobicContact CG2-CG2 3.2Å
396R54.1Low53Low157 Ų15780.6 Ų80.659%0.59237%0.374SS*.  trans-118.7151.5166.8-66.9-176.7175.9-178.30.4110.1G398 Y399R396-G398 PolarHBondContact O-N 2.83Å; R396-Y399 WeakPolarHBondContact O-CB 3.41Å; R396-Y399 PolarHBondContact O-N 2.96Å
397P58.9Low53.8Low76 Ų7671.7 Ų71.749%0.49434%0.344SS..THydrogen-bonded Turntrans-55.4135.7171.8-23.834000111.1R406P397-R406 HydrophobicContact CG-CG 4.37Å
398G60.5Low54.6Low64 Ų6474.3 Ų74.366%0.6635%0.353SS*.THydrogen-bonded Turntrans90-4.4-177.600000115.7R396R396-G398 PolarHBondContact O-N 2.83Å
399Y59.3Low55.1Low37 Ų3771 Ų7115%0.14533%0.333CS..SBendtrans-69.8-39.1-179.1-165.3-105.6000113.5L332 A333 V344 F351 F393 T395 R396 F403L332-Y399 HydrophobicContact CB-CE2 4.47Å; L332-Y399 HydrophobicContact CD2-CE2 4.1Å; L332-Y399 PolarHBondContact O-OH 3.3Å; A333-Y399 WeakPolarHBondContact CA-OH 3.17Å; A333-Y399 WeakPolarHBondContact CB-OH 3.32Å; A333-Y399 PolarHBondContact N-OH 2.83Å; V344-Y399 HydrophobicContact CG1-CE1 4.21Å; V344-Y399 HydrophobicContact CG2-CE1 4Å; V344-Y399 WeakPolarHBondContact CG2-OH 3.26Å; F351-Y399 HydrophobicContact CE1-CE1 4.02Å; F351-Y399 HydrophobicContact CZ-CE1 4.08Å; F393-Y399 HydrophobicContact CE2-CE1 4.31Å; T395-Y399 HydrophobicContact CG2-CD1 4.35Å; R396-Y399 WeakPolarHBondContact O-CB 3.41Å; R396-Y399 PolarHBondContact O-N 2.96Å; Y399-F403 HydrophobicContact CD1-CD2 4.3Å
400C58.8Low55.9Low6 Ų672.9 Ų72.94%0.04134%0.339CS..  trans-152154.1169.6-170.50000109R346 C349 Y402 F403R346-C400 PolarHBondContact O-SG 3.05Å; C349-C400 WeakPolarHBondContact CA-SG 3.46Å; C349-C400 HydrophobicContact CB-CB 3.92Å; C349-C400 WeakPolarHBondContact CB-SG 3.37Å; C349-C400 PolarHBondContact N-SG 2.94Å; C349-C400 WeakPolarHBondContact SG-CB 3.3Å; C349-C400 CovalentContact SG-SG 2Å; C349-C400 PolarHBondContact SG-SG 2.67Å; C400-Y402 PolarHBondContact O-N 2.84Å; C400-Y402 VanDerWaalsContact O-N 3.11Å; C400-F403 HydrophobicContact CB-CD2 3.59Å; C400-F403 HydrophobicContact CB-CE2 4.04Å; C400-F403 HydrophobicContact CB-CG 4.42Å; C400-F403 PolarHBondContact O-N 2.77Å
401K65.2Low56.2Low189 Ų18970.3 Ų70.382%0.82233%0.33SS*.THydrogen-bonded Turntrans-58.1-24.8176.8-167.6176.8178.8179.80114.1R346R346-K401 PolarHBondContact O-N 3.43Å; R346-K401 VanDerWaalsContact O-N 3.16Å
402Y63.1Low56.6Low41 Ų4165.9 Ų65.916%0.16131%0.309CS..THydrogen-bonded Turntrans-80-21.8176.1-170.7-129.5000113.8C349 C400 R508 D511 R525C349-Y402 WeakPolarHBondContact SG-CB 3.44Å; C400-Y402 PolarHBondContact O-N 2.84Å; C400-Y402 VanDerWaalsContact O-N 3.11Å; Y402-R508 HydrophobicContact CD2-CG 4.5Å; Y402-R508 HydrophobicContact CE2-CB 3.92Å; Y402-R508 HydrophobicContact CE2-CG 3.66Å; Y402-D511 PolarHBondContact OH-OD2 3.19Å; Y402-R525 VanDerWaalsContact CE1-O 3.24Å; Y402-R525 WeakPolarHBondContact CE1-O 3.36Å
403F60.7Low56.9Low1 Ų164.5 Ų64.50%0.00430%0.303CS..  trans-105.784.4-176.4-54.3-48.2000110C349 F351 T395 Y399 C400 V409 H524 A526C349-F403 HydrophobicContact CB-CE2 4.07Å; C349-F403 HydrophobicContact CB-CZ 4.32Å; F351-F403 HydrophobicContact CE2-CE2 4.28Å; F351-F403 HydrophobicContact CZ-CE2 4.15Å; T395-F403 HydrophobicContact CG2-CB 4.12Å; T395-F403 HydrophobicContact CG2-CD1 4.31Å; T395-F403 HydrophobicContact CG2-CD2 3.7Å; T395-F403 HydrophobicContact CG2-CE2 4.2Å; T395-F403 HydrophobicContact CG2-CG 3.78Å; Y399-F403 HydrophobicContact CD1-CD2 4.3Å; C400-F403 HydrophobicContact CB-CD2 3.59Å; C400-F403 HydrophobicContact CB-CE2 4.04Å; C400-F403 HydrophobicContact CB-CG 4.42Å; C400-F403 PolarHBondContact O-N 2.77Å; F403-V409 HydrophobicContact CD1-CG2 3.85Å; F403-V409 HydrophobicContact CE1-CG1 4.13Å; F403-V409 HydrophobicContact CE1-CG2 3.51Å; F403-V409 HydrophobicContact CE2-CG2 4.27Å; F403-V409 HydrophobicContact CG-CG2 4.38Å; F403-V409 HydrophobicContact CZ-CB 4.46Å; F403-V409 HydrophobicContact CZ-CG1 3.77Å; F403-V409 HydrophobicContact CZ-CG2 3.76Å; F403-H524 HydrophobicContact CD1-CB 3.82Å; F403-H524 HydrophobicContact CE1-CB 3.78Å; F403-A526 HydrophobicContact CZ-CB 4Å
404D59.3Low56.8Low134 Ų13466.8 Ų66.872%0.71731%0.312SS*.  trans-88.9-4.4-179.8-142.412.4000113
405M57Low56.6Low132 Ų13263.7 Ų63.765%0.6531%0.305SS*.SBendtrans-135.1158.9-179.9-64.6-170.8-178.400112T395T395-M405 PolarHBondContact OG1-O 3.44Å
406R58.3Low56.5Low182 Ų18263.6 Ų63.669%0.68730%0.304SS*.  trans-70.9130.5171.5-68.5-178-178177.41109.7W394 P397W394-R406 HydrophobicContact CZ2-CB 4.3Å; P397-R406 HydrophobicContact CG-CG 4.37Å
407G57.9Low56.5Low12 Ų1256.5 Ų56.512%0.12428%0.278CS..  trans-177.9174.417300000113.8T395T395-G407 PolarHBondContact N-O 2.05Å; T395-G407 PolarHBondContact OG1-N 2.84Å; T395-G407 PolarHBondContact OG1-O 3.39Å; T395-G407 VanDerWaalsContact OG1-O 3.13Å
408W55.9Low56.4Low101 Ų10153.3 Ų53.338%0.38326%0.256SS..EExtended strand (participates in β ladder)trans-70.4131.1169.7-69.3113.8000110.2H391 W394H391-W408 HydrophobicContact CB-CE3 4.26Å; W394-W408 AromaticContact CE3-CD2 3.61Å; W394-W408 HydrophobicContact CE3-CD2 3.61Å; W394-W408 AromaticContact CE3-CE2 3.55Å; W394-W408 HydrophobicContact CE3-CE3 4.02Å; W394-W408 AromaticContact CE3-CG 3.99Å; W394-W408 HydrophobicContact CE3-CG 3.99Å; W394-W408 HydrophobicContact CE3-CH2 4.29Å; W394-W408 AromaticContact CE3-CZ2 3.9Å; W394-W408 HydrophobicContact CE3-CZ2 3.9Å; W394-W408 HydrophobicContact CE3-CZ3 4.36Å; W394-W408 AromaticContact CE3-NE1 3.91Å; W394-W408 AromaticContact CZ3-CD1 3.62Å; W394-W408 AromaticContact CZ3-CD2 3.89Å; W394-W408 HydrophobicContact CZ3-CD2 3.89Å; W394-W408 AromaticContact CZ3-CE2 3.53Å; W394-W408 AromaticContact CZ3-CG 3.93Å; W394-W408 HydrophobicContact CZ3-CG 3.93Å; W394-W408 HydrophobicContact CZ3-CZ2 4.09Å; W394-W408 AromaticContact CZ3-NE1 3.4Å
409V53.7Low56.3Low0 Ų050.4 Ų50.40%023%0.226CC..EExtended strand (participates in β ladder)trans-104.9132.4173167.70000111.5F393 T395 F403 H524 A526F393-V409 HydrophobicContact CD2-CB 4.44Å; F393-V409 HydrophobicContact CE2-CB 3.83Å; F393-V409 HydrophobicContact CE2-CG1 3.94Å; F393-V409 HydrophobicContact CE2-CG2 4.35Å; F393-V409 HydrophobicContact CZ-CB 4.05Å; F393-V409 HydrophobicContact CZ-CG1 3.69Å; F393-V409 PolarHBondContact O-N 2.79Å; T395-V409 HydrophobicContact CG2-CB 4.16Å; T395-V409 HydrophobicContact CG2-CG2 3.2Å; F403-V409 HydrophobicContact CD1-CG2 3.85Å; F403-V409 HydrophobicContact CE1-CG1 4.13Å; F403-V409 HydrophobicContact CE1-CG2 3.51Å; F403-V409 HydrophobicContact CE2-CG2 4.27Å; F403-V409 HydrophobicContact CG-CG2 4.38Å; F403-V409 HydrophobicContact CZ-CB 4.46Å; F403-V409 HydrophobicContact CZ-CG1 3.77Å; F403-V409 HydrophobicContact CZ-CG2 3.76Å; V409-H524 VanDerWaalsContact CA-O 3.3Å; V409-H524 WeakPolarHBondContact CA-O 3.42Å; V409-H524 HydrophobicContact CG2-CB 3.92Å; V409-A526 HydrophobicContact CG1-CB 3.31Å
410Y59Low56.1Low49 Ų4950.3 Ų50.319%0.19223%0.229CC..EExtended strand (participates in β ladder)trans-92.5118178.9-57.9-98.6000111.5Y390 H391 E523 H524 R525 A526Y390-Y410 VanDerWaalsContact CB-CD1 3.49Å; Y390-Y410 HydrophobicContact CD1-CD1 4.15Å; Y390-Y410 AromaticContact CG-CD1 3.95Å; Y390-Y410 HydrophobicContact CG-CD1 3.95Å; Y390-Y410 HydrophobicContact CG-CE1 4.2Å; Y390-Y410 WeakPolarHBondContact O-CA 3.03Å; Y390-Y410 WeakPolarHBondContact O-CD1 3.45Å; H391-Y410 AromaticContact CE1-CE1 3.2Å; H391-Y410 WeakPolarHBondContact CE1-CE1 3.46Å; H391-Y410 AromaticContact CE1-CZ 3.45Å; H391-Y410 VanDerWaalsContact CE1-CZ 3.45Å; H391-Y410 PolarHBondContact CE1-OH 3.12Å; H391-Y410 AromaticContact ND1-CE1 3.8Å; H391-Y410 AromaticContact NE2-CE1 3.76Å; Y410-E523 HydrophobicContact CD2-CB 4.41Å; Y410-E523 HydrophobicContact CE2-CB 4.3Å; Y410-E523 HydrophobicContact CE2-CG 4.14Å; Y410-H524 PolarHBondContact N-O 2.79Å; Y410-R525 CarbonylContact O-C 3.56Å; Y410-R525 WeakPolarHBondContact O-CA 2.92Å; Y410-A526 PolarHBondContact O-N 3.27Å
411L54.3Low56Low15 Ų1550.9 Ų50.98%0.07924%0.236CC..EExtended strand (participates in β ladder)trans-74.9136.1174.2-74.5-176.7000111.4F351 F392 F393 Y413 A526 C528F351-L411 HydrophobicContact CD2-CD2 4.32Å; F351-L411 HydrophobicContact CG-CD2 4.34Å; F392-L411 HydrophobicContact CB-CD1 3.42Å; F392-L411 VanDerWaalsContact CB-CD1 3.42Å; F392-L411 HydrophobicContact CB-CG 3.78Å; F392-L411 HydrophobicContact CD1-CD1 3.74Å; F392-L411 HydrophobicContact CD2-CD1 3.71Å; F392-L411 HydrophobicContact CD2-CG 4.4Å; F392-L411 HydrophobicContact CE1-CD1 4.44Å; F392-L411 HydrophobicContact CE2-CD1 4.43Å; F392-L411 HydrophobicContact CG-CD1 3.32Å; F392-L411 HydrophobicContact CG-CG 4.15Å; F393-L411 HydrophobicContact CE1-CD1 4.42Å; F393-L411 HydrophobicContact CE1-CD2 3.89Å; F393-L411 HydrophobicContact CE1-CG 4.16Å; F393-L411 HydrophobicContact CZ-CD2 4.35Å; L411-Y413 HydrophobicContact CB-CE2 4.37Å; L411-Y413 HydrophobicContact CD1-CE1 4.39Å; L411-A526 CarbonylContact C-O 3.6Å; L411-A526 WeakPolarHBondContact CA-O 3.02Å; L411-A526 HydrophobicContact CD2-CB 3.76Å; L411-C528 HydrophobicContact CD2-CB 4.32Å
412V52.8Low55.7Low3 Ų343.4 Ų43.42%0.01821%0.206CC..EExtended strand (participates in β ladder)trans-115.5119.8167.4-175.30000107.2V438 L507 R525 A526 T527 C528V412-V438 HydrophobicContact CG1-CG1 4.29Å; V412-L507 HydrophobicContact CG2-CD2 4.28Å; V412-R525 HydrophobicContact CG2-CB 4.35Å; V412-A526 PolarHBondContact N-O 2.86Å; V412-T527 WeakPolarHBondContact O-CA 3.48Å; V412-C528 PolarHBondContact O-N 2.8Å
413Y54.5Low55.4Low4 Ų445.9 Ų45.92%0.01622%0.219CC..EExtended strand (participates in β ladder)trans-91115.7-178.3-60.3-84.8000110.4P389 F392 L411 L418 G437 V438 I486 C528 Y530P389-Y413 HydrophobicContact CB-CE2 4.2Å; F392-Y413 WeakPolarHBondContact CD2-OH 3.49Å; F392-Y413 WeakPolarHBondContact CE2-OH 3.32Å; F392-Y413 WeakPolarHBondContact CZ-OH 3.32Å; L411-Y413 HydrophobicContact CB-CE2 4.37Å; L411-Y413 HydrophobicContact CD1-CE1 4.39Å; Y413-L418 HydrophobicContact CD2-CD1 4.44Å; Y413-L418 HydrophobicContact CD2-CD2 4.11Å; Y413-L418 HydrophobicContact CE2-CD2 4.04Å; Y413-G437 PolarHBondContact N-O 2.77Å; Y413-G437 CarbonylContact O-C 3.27Å; Y413-V438 WeakPolarHBondContact O-CG2 3.4Å; Y413-V438 PolarHBondContact O-N 2.9Å; Y413-I486 HydrophobicContact CD1-CD1 4.11Å; Y413-I486 HydrophobicContact CE1-CD1 3.56Å; Y413-I486 HydrophobicContact CE2-CD1 4.28Å; Y413-C528 HydrophobicContact CD1-CB 3.87Å; Y413-C528 HydrophobicContact CE1-CB 4.18Å; Y413-Y530 AromaticContact CD1-CE2 3.83Å; Y413-Y530 HydrophobicContact CD1-CE2 3.83Å; Y413-Y530 HydrophobicContact CE1-CE2 4.48Å
414R45.4Very low55.3Low64 Ų6454.3 Ų54.324%0.24225%0.251CS..EExtended strand (participates in β ladder)trans-79.9140.7166.8-81.3-177.8165.2-160.3-10.3110.1A416 V438 V502 T527 C528 V529R414-A416 PolarHBondContact O-N 3.23Å; R414-V438 HydrophobicContact CG-CG2 4.19Å; R414-V502 VanDerWaalsContact NH2-C 3.33Å; R414-V502 PolarHBondContact NH2-O 3.41Å; R414-T527 HydrophobicContact CB-CG2 4.38Å; R414-T527 HydrophobicContact CG-CG2 3.69Å; R414-C528 PolarHBondContact N-O 2.01Å; R414-V529 HydrophobicContact CB-CG2 3.94Å; R414-V529 HydrophobicContact CG-CG2 4.41Å
415N46.3Very low55.2Low69 Ų6952.7 Ų52.737%0.36924%0.237SC..THydrogen-bonded Turntrans60.835.1176.4-57.4-26000115.2I489N415-I489 HydrophobicContact CB-CB 4.4Å; N415-I489 HydrophobicContact CB-CG2 3.72Å; N415-I489 WeakPolarHBondContact O-CB 3.3Å; N415-I489 PolarHBondContact O-N 3.43Å
416A51.2Low55.3Low0 Ų049 Ų490%023%0.233CC..EExtended strand (participates in β ladder)trans-141.8151.2179.300000114R414 G437 I486 A487 Y530R414-A416 PolarHBondContact O-N 3.23Å; A416-G437 WeakPolarHBondContact O-CA 3.15Å; A416-G437 PolarHBondContact O-N 2.75Å; A416-I486 HydrophobicContact CB-CG2 3.59Å; A416-A487 CarbonylContact C-O 3.5Å; A416-A487 WeakPolarHBondContact CA-O 3.35Å; A416-Y530 HydrophobicContact CB-CD2 4.18Å; A416-Y530 HydrophobicContact CB-CE2 3.98Å
417W54.5Low55.4Low8 Ų850.8 Ų50.83%0.0324%0.242CC..EExtended strand (participates in β ladder)trans-106.9140.4166.7-71.196.7000109.8L434 H436 I445 I486 A487 I492 P494W417-L434 HydrophobicContact CE3-CB 4.03Å; W417-H436 HydrophobicContact CE3-CB 4.24Å; W417-H436 HydrophobicContact CH2-CB 4.15Å; W417-H436 AromaticContact CH2-CD2 3.91Å; W417-H436 AromaticContact CZ2-CD2 3.88Å; W417-H436 HydrophobicContact CZ3-CB 3.83Å; W417-I445 HydrophobicContact CH2-CD1 3.97Å; W417-I445 HydrophobicContact CZ3-CD1 4Å; W417-I486 CarbonylContact O-C 3.5Å; W417-I486 WeakPolarHBondContact O-CA 3.1Å; W417-A487 HydrophobicContact CB-CB 4.41Å; W417-A487 PolarHBondContact N-O 2.9Å; W417-A487 PolarHBondContact O-N 2.67Å; W417-I492 HydrophobicContact CB-CD1 4.31Å; W417-I492 HydrophobicContact CD2-CG2 4.12Å; W417-I492 HydrophobicContact CG-CB 4.23Å; W417-I492 HydrophobicContact CG-CG2 3.9Å; W417-I492 PolarHBondContact NE1-O 3.12Å; W417-P494 HydrophobicContact CH2-CG 4.27Å; W417-P494 HydrophobicContact CZ2-CB 4.37Å; W417-P494 HydrophobicContact CZ2-CG 3.77Å
418L56.2Low55.4Low8 Ų857.6 Ų57.64%0.04228%0.275CS..EExtended strand (participates in β ladder)trans-101.3119.8175.8-65.9161.2000108.7P389 Y413 T420 L434 Q435 I486P389-L418 HydrophobicContact CG-CD1 3.5Å; P389-L418 HydrophobicContact CG-CD2 3.98Å; P389-L418 HydrophobicContact CG-CG 4.32Å; Y413-L418 HydrophobicContact CD2-CD1 4.44Å; Y413-L418 HydrophobicContact CD2-CD2 4.11Å; Y413-L418 HydrophobicContact CE2-CD2 4.04Å; L418-T420 HydrophobicContact CB-CG2 4.18Å; L418-T420 PolarHBondContact O-N 2.84Å; L418-L434 CarbonylContact O-C 3.57Å; L418-L434 VanDerWaalsContact O-CA 3.3Å; L418-L434 WeakPolarHBondContact O-CA 3.46Å; L418-Q435 HydrophobicContact CB-CB 4.33Å; L418-Q435 PolarHBondContact N-O 3.06Å; L418-Q435 PolarHBondContact O-N 2.73Å; L418-I486 HydrophobicContact CD2-CD1 4.23Å; L418-I486 HydrophobicContact CD2-CG1 3.85Å
419I58.3Low55.5Low4 Ų461 Ų612%0.02129%0.288CS..EExtended strand (participates in β ladder)trans-76108.1162.1-66.4163.8000107V422 V432 Y433 L434 V472 I485I419-V422 HydrophobicContact CG2-CG2 4.24Å; I419-V432 HydrophobicContact CB-CG1 4.4Å; I419-V432 HydrophobicContact CD1-CG1 4.33Å; I419-V432 HydrophobicContact CG1-CG1 3.93Å; I419-V432 HydrophobicContact CG2-CG1 3.68Å; I419-Y433 CarbonylContact C-O 3.37Å; I419-Y433 VanDerWaalsContact CA-O 3.32Å; I419-Y433 WeakPolarHBondContact CA-O 3.34Å; I419-L434 HydrophobicContact CB-CD2 4.24Å; I419-L434 HydrophobicContact CD1-CD2 4.31Å; I419-L434 HydrophobicContact CG1-CD2 3.27Å; I419-V472 HydrophobicContact CD1-CG1 4.33Å; I419-V472 HydrophobicContact CD1-CG2 3.6Å; I419-I485 HydrophobicContact CB-CB 3.93Å; I419-I485 WeakPolarHBondContact CB-O 3.48Å; I419-I485 HydrophobicContact CD1-CB 3.58Å; I419-I485 HydrophobicContact CD1-CD1 4.17Å; I419-I485 HydrophobicContact CD1-CG1 4.44Å; I419-I485 HydrophobicContact CD1-CG2 3.63Å; I419-I485 HydrophobicContact CG1-CB 4.18Å; I419-I485 PolarHBondContact N-O 3.27Å
420T55.8Low55.9Low34 Ų3465 Ų6521%0.20930%0.303CS..EExtended strand (participates in β ladder)trans-92.6-16.8-17755.40000112.9L418 Y433 Q435L418-T420 HydrophobicContact CB-CG2 4.18Å; L418-T420 PolarHBondContact O-N 2.84Å; T420-Y433 PolarHBondContact N-O 2.92Å; T420-Y433 WeakPolarHBondContact OG1-CB 3.45Å; T420-Y433 PolarHBondContact OG1-O 3.47Å; T420-Q435 HydrophobicContact CG2-CB 3.69Å
421G55.7Low56.2Low19 Ų1962.6 Ų62.620%0.19629%0.294CS..EExtended strand (participates in β ladder)trans-172.5157.9177.100000113.2Y433G421-Y433 PolarHBondContact O-N 3.43Å
422V58.6Low56.6Low32 Ų3262 Ų6219%0.19429%0.291CS..EExtended strand (participates in β ladder)trans-128.4119.3168-179.10000108I419 V431 V432 P477I419-V422 HydrophobicContact CG2-CG2 4.24Å; V422-V431 CarbonylContact C-O 3.55Å; V422-V431 VanDerWaalsContact CA-O 3.26Å; V422-V431 WeakPolarHBondContact CA-O 3.25Å; V422-V432 HydrophobicContact CG2-CG1 4.29Å; V422-V432 HydrophobicContact CG2-CG2 4.13Å; V422-P477 HydrophobicContact CB-CG 4.01Å; V422-P477 HydrophobicContact CG2-CG 3.62Å
423E57.4Low57.1Low93 Ų9364.3 Ų64.344%0.43530%0.3SS..EExtended strand (participates in β ladder)trans-108.1146.8176.8-176.6175.6-14300110.3R430 V431 Y433E423-R430 CarbonylContact O-C 3.45Å; E423-R430 VanDerWaalsContact O-CA 3.31Å; E423-R430 WeakPolarHBondContact O-CA 3.09Å; E423-V431 PolarHBondContact N-O 3.44Å; E423-V431 PolarHBondContact O-N 3.3Å; E423-Y433 HydrophobicContact CB-CE2 3.89Å; E423-Y433 PolarHBondContact OE2-OH 2.96Å
424R58.7Low57.3Low178 Ų17864.1 Ų64.167%0.67230%0.299SS*.EExtended strand (participates in β ladder)trans-98.1108.7172.7-164.3178.1-177.8173.72.5109Y427 R429 R430R424-Y427 PolarHBondContact NH2-O 3.16Å; R424-R429 CarbonylContact C-O 3.47Å; R424-R430 HydrophobicContact CG-CG 4.31Å
425K58.3Low57.7Low99 Ų9962 Ų6243%0.4329%0.292SS..EExtended strand (participates in β ladder)trans-90.298171.3-82-166.2179.7178.60109.6R429 V431 D457K425-R429 CarbonylContact C-O 3.58Å; K425-R429 HydrophobicContact CB-CB 4.4Å; K425-R429 PolarHBondContact N-O 3.46Å; K425-R429 WeakPolarHBondContact O-CB 3.14Å; K425-R429 PolarHBondContact O-N 3.29Å; K425-R429 VanDerWaalsContact O-O 3.13Å; K425-V431 HydrophobicContact CB-CG2 4.27Å; K425-V431 HydrophobicContact CD-CG2 3.7Å; K425-V431 HydrophobicContact CG-CG2 3.81Å; K425-D457 IonicContact NZ-OD2 2.77Å; K425-D457 PolarHBondContact NZ-OD2 2.78Å
426G58.3Low58.1Low55 Ų5559.8 Ų59.857%0.56728%0.279SS*.THydrogen-bonded Turntrans73.2-162177.900000114.4D428G426-D428 PolarHBondContact O-N 2.77Å
427Y60.6Low58.1Low220 Ų22060 Ų6086%0.86328%0.281SS*.THydrogen-bonded Turntrans-68.9-33.7-169.6-81.3-83.4000114R424R424-Y427 PolarHBondContact NH2-O 3.16Å
428D57.3Low57.7Low155 Ų15560.7 Ų60.783%0.82929%0.286SS*.THydrogen-bonded Turntrans-137.86-167.8-154.528000115.4G426G426-D428 PolarHBondContact O-N 2.77Å
429R59.1Low57.3Low173 Ų17363 Ų6365%0.65330%0.3SS*.EExtended strand (participates in β ladder)trans-110.6133.3175.4-60.3-178.8-175172.11.3110.7R424 K425 T448R424-R429 CarbonylContact C-O 3.47Å; K425-R429 CarbonylContact C-O 3.58Å; K425-R429 HydrophobicContact CB-CB 4.4Å; K425-R429 PolarHBondContact N-O 3.46Å; K425-R429 WeakPolarHBondContact O-CB 3.14Å; K425-R429 PolarHBondContact O-N 3.29Å; K425-R429 VanDerWaalsContact O-O 3.13Å; R429-T448 HydrophobicContact CB-CG2 4.28Å; R429-T448 HydrophobicContact CG-CG2 4.45Å
430R62.2Low56.9Low82 Ų8264.9 Ų64.931%0.30931%0.308SS..EExtended strand (participates in β ladder)trans-119.6134.7173.9-73.1-174.1-81.1-173-2.6108.9E423 R424 T448 I449 E473E423-R430 CarbonylContact O-C 3.45Å; E423-R430 VanDerWaalsContact O-CA 3.31Å; E423-R430 WeakPolarHBondContact O-CA 3.09Å; R424-R430 HydrophobicContact CG-CG 4.31Å; R430-T448 CarbonylContact O-C 3.55Å; R430-T448 WeakPolarHBondContact O-CA 3.17Å; R430-I449 HydrophobicContact CB-CD1 3.94Å; R430-I449 PolarHBondContact O-N 2.99Å; R430-E473 IonicContact CZ-OE1 3.74Å; R430-E473 IonicContact NH2-OE1 2.65Å; R430-E473 PolarHBondContact NH2-OE1 3.4Å; R430-E473 IonicContact NH2-OE2 3.74Å
431V64.2Low56.4Low0 Ų069.7 Ų69.70%033%0.326CS..EExtended strand (participates in β ladder)trans-109.5124.5179.5-179.40000108.6V422 E423 K425 Y433 A446 Y447V422-V431 CarbonylContact C-O 3.55Å; V422-V431 VanDerWaalsContact CA-O 3.26Å; V422-V431 WeakPolarHBondContact CA-O 3.25Å; E423-V431 PolarHBondContact N-O 3.44Å; E423-V431 PolarHBondContact O-N 3.3Å; K425-V431 HydrophobicContact CB-CG2 4.27Å; K425-V431 HydrophobicContact CD-CG2 3.7Å; K425-V431 HydrophobicContact CG-CG2 3.81Å; V431-Y433 HydrophobicContact CG1-CE1 4.44Å; V431-Y433 HydrophobicContact CG1-CE2 4.17Å; V431-A446 HydrophobicContact CG1-CB 3.69Å; V431-Y447 CarbonylContact C-O 3.59Å; V431-Y447 WeakPolarHBondContact CA-O 3.17Å
432V63.7Low55.8Low2 Ų276.4 Ų76.41%0.01236%0.357CS..EExtended strand (participates in β ladder)trans-103.1128.8175.2-175.20000108.4I419 V422 L434 A446 Y447 I449 L454 V472I419-V432 HydrophobicContact CB-CG1 4.4Å; I419-V432 HydrophobicContact CD1-CG1 4.33Å; I419-V432 HydrophobicContact CG1-CG1 3.93Å; I419-V432 HydrophobicContact CG2-CG1 3.68Å; V422-V432 HydrophobicContact CG2-CG1 4.29Å; V422-V432 HydrophobicContact CG2-CG2 4.13Å; V432-L434 HydrophobicContact CG1-CD2 4.25Å; V432-A446 CarbonylContact O-C 3.56Å; V432-Y447 PolarHBondContact N-O 3.49Å; V432-Y447 PolarHBondContact O-N 3.08Å; V432-I449 HydrophobicContact CG2-CD1 3.63Å; V432-I449 HydrophobicContact CG2-CG1 3.85Å; V432-L454 HydrophobicContact CG2-CD2 4.32Å; V432-V472 HydrophobicContact CG2-CG1 4.31Å
433Y62Low55.1Low52 Ų5280.5 Ų80.520%0.20438%0.378CS..EExtended strand (participates in β ladder)trans-94.6120.4175.4-66-83.8000109.7I419 T420 G421 E423 V431 A446I419-Y433 CarbonylContact C-O 3.37Å; I419-Y433 VanDerWaalsContact CA-O 3.32Å; I419-Y433 WeakPolarHBondContact CA-O 3.34Å; T420-Y433 PolarHBondContact N-O 2.92Å; T420-Y433 WeakPolarHBondContact OG1-CB 3.45Å; T420-Y433 PolarHBondContact OG1-O 3.47Å; G421-Y433 PolarHBondContact O-N 3.43Å; E423-Y433 HydrophobicContact CB-CE2 3.89Å; E423-Y433 PolarHBondContact OE2-OH 2.96Å; V431-Y433 HydrophobicContact CG1-CE1 4.44Å; V431-Y433 HydrophobicContact CG1-CE2 4.17Å; Y433-A446 HydrophobicContact CD1-CB 4.07Å; Y433-A446 HydrophobicContact CE1-CB 3.84Å
434L59.7Low54.8Low0 Ų078.2 Ų78.20%037%0.372CS..EExtended strand (participates in β ladder)trans-108.8130.5176.2-64.3-177.6000110.9W417 L418 I419 V432 S444 I445 Y447 I492W417-L434 HydrophobicContact CE3-CB 4.03Å; L418-L434 CarbonylContact O-C 3.57Å; L418-L434 VanDerWaalsContact O-CA 3.3Å; L418-L434 WeakPolarHBondContact O-CA 3.46Å; I419-L434 HydrophobicContact CB-CD2 4.24Å; I419-L434 HydrophobicContact CD1-CD2 4.31Å; I419-L434 HydrophobicContact CG1-CD2 3.27Å; V432-L434 HydrophobicContact CG1-CD2 4.25Å; L434-S444 CarbonylContact O-C 3.55Å; L434-S444 WeakPolarHBondContact O-CA 3.42Å; L434-I445 PolarHBondContact N-O 2.97Å; L434-I445 PolarHBondContact O-N 2.65Å; L434-Y447 HydrophobicContact CB-CD2 4.2Å; L434-Y447 HydrophobicContact CB-CE2 3.98Å; L434-Y447 HydrophobicContact CD1-CD2 3.57Å; L434-Y447 HydrophobicContact CD1-CE2 3.49Å; L434-Y447 VanDerWaalsContact CD1-CE2 3.49Å; L434-Y447 HydrophobicContact CD1-CG 4.48Å; L434-Y447 HydrophobicContact CG-CD2 3.78Å; L434-Y447 HydrophobicContact CG-CE2 3.93Å; L434-I492 HydrophobicContact CD1-CD1 3.85Å; L434-I492 HydrophobicContact CD1-CG2 3.79Å; L434-I492 HydrophobicContact CD2-CD1 4.31Å
435Q54.4Low54.6Low19 Ų1972.6 Ų72.69%0.08936%0.355CS..EExtended strand (participates in β ladder)trans-115.8141.5171-168.217921.200110.5L418 T420 K441L418-Q435 HydrophobicContact CB-CB 4.33Å; L418-Q435 PolarHBondContact N-O 3.06Å; L418-Q435 PolarHBondContact O-N 2.73Å; T420-Q435 HydrophobicContact CG2-CB 3.69Å; Q435-K441 PolarHBondContact NE2-O 3.1Å
436H53.5Low54.5Low23 Ų2369 Ų6911%0.10634%0.343CS..EExtended strand (participates in β ladder)trans-74.6127.1177.7-171.3-72.9000111.3W417 V438 T439 K440W417-H436 HydrophobicContact CE3-CB 4.24Å; W417-H436 HydrophobicContact CH2-CB 4.15Å; W417-H436 AromaticContact CH2-CD2 3.91Å; W417-H436 AromaticContact CZ2-CD2 3.88Å; W417-H436 HydrophobicContact CZ3-CB 3.83Å; H436-V438 VanDerWaalsContact C-N 3.33Å; H436-V438 PolarHBondContact ND1-N 2.85Å; H436-V438 VanDerWaalsContact ND1-N 3.11Å; H436-V438 PolarHBondContact O-N 3.33Å; H436-T439 WeakPolarHBondContact CB-OG1 3.41Å; H436-T439 PolarHBondContact ND1-N 3.47Å; H436-T439 PolarHBondContact ND1-OG1 3.48Å; H436-K440 PolarHBondContact O-N 2.8Å
437G52.3Low54.5Low3 Ų366.6 Ų66.63%0.03132%0.317CS..THydrogen-bonded Turntrans-63.6-27.9-174.100000116Y413 A416Y413-G437 PolarHBondContact N-O 2.77Å; Y413-G437 CarbonylContact O-C 3.27Å; A416-G437 WeakPolarHBondContact O-CA 3.15Å; A416-G437 PolarHBondContact O-N 2.75Å
438V45.8Very low54.4Low24 Ų2457 Ų5715%0.14528%0.281CS..THydrogen-bonded Turntrans-91.8-55.8179-171.30000113.8V412 Y413 R414 H436 K440V412-V438 HydrophobicContact CG1-CG1 4.29Å; Y413-V438 WeakPolarHBondContact O-CG2 3.4Å; Y413-V438 PolarHBondContact O-N 2.9Å; R414-V438 HydrophobicContact CG-CG2 4.19Å; H436-V438 VanDerWaalsContact C-N 3.33Å; H436-V438 PolarHBondContact ND1-N 2.85Å; H436-V438 VanDerWaalsContact ND1-N 3.11Å; H436-V438 PolarHBondContact O-N 3.33Å; V438-K440 VanDerWaalsContact C-N 3.3Å; V438-K440 PolarHBondContact O-N 3.06Å
439T47.4Very low54.4Low55 Ų5550.3 Ų50.334%0.33725%0.245SC..THydrogen-bonded Turntrans-74-18-169.657.60000113.8H436 K441H436-T439 WeakPolarHBondContact CB-OG1 3.41Å; H436-T439 PolarHBondContact ND1-N 3.47Å; H436-T439 PolarHBondContact ND1-OG1 3.48Å; T439-K441 PolarHBondContact O-N 2.82Å
440K49.9Very low54.2Low44 Ų4444.7 Ų44.719%0.19123%0.233CC..  trans50.519.7177.8-62.2-179.5172.1-173.30114.3Y390 H436 V438 L442Y390-K440 HydrophobicContact CE1-CD 4.09Å; H436-K440 PolarHBondContact O-N 2.8Å; V438-K440 VanDerWaalsContact C-N 3.3Å; V438-K440 PolarHBondContact O-N 3.06Å; K440-L442 PolarHBondContact O-N 2.77Å
441K45.7Very low53.8Low136 Ų13643.3 Ų43.359%0.59124%0.244SC*.  trans-55.3135.3176.3-75.1-168.7175.3-172.30107.7Q435 T439 D443Q435-K441 PolarHBondContact NE2-O 3.1Å; T439-K441 PolarHBondContact O-N 2.82Å; K441-D443 HydrophobicContact CB-CB 4.42Å; K441-D443 PolarHBondContact O-N 3.14Å; K441-D443 VanDerWaalsContact O-N 3.11Å
442L42.5Very low52.9Low160 Ų16047.6 Ų47.684%0.83827%0.267SS*.SBendtrans-60.8-14.7176.6-73164.1000111.9K440 S444K440-L442 PolarHBondContact O-N 2.77Å; L442-S444 VanDerWaalsContact C-N 3.34Å; L442-S444 PolarHBondContact O-N 3.41Å
443D45.1Very low51.8Low117 Ų11750.7 Ų50.763%0.62629%0.286SS*.  trans-68.786.9173.1-49.8-32.9000109.9K441 I445K441-D443 HydrophobicContact CB-CB 4.42Å; K441-D443 PolarHBondContact O-N 3.14Å; K441-D443 VanDerWaalsContact O-N 3.11Å; D443-I445 PolarHBondContact O-N 3.07Å
444S51.1Low51.1Low45 Ų4548.8 Ų48.832%0.31528%0.279SS..PPolyproline II helixtrans-68.4124.2159.657.80000108.4L434 L442L434-S444 CarbonylContact O-C 3.55Å; L434-S444 WeakPolarHBondContact O-CA 3.42Å; L442-S444 VanDerWaalsContact C-N 3.34Å; L442-S444 PolarHBondContact O-N 3.41Å
445I53.2Low50.7Low60 Ų6053.5 Ų53.531%0.30830%0.301SS..EExtended strand (participates in β ladder)trans-81.6122.8175.7-48.6168.8000107.8W417 L434 D443 Y447W417-I445 HydrophobicContact CH2-CD1 3.97Å; W417-I445 HydrophobicContact CZ3-CD1 4Å; L434-I445 PolarHBondContact N-O 2.97Å; L434-I445 PolarHBondContact O-N 2.65Å; D443-I445 PolarHBondContact O-N 3.07Å; I445-Y447 HydrophobicContact CB-CD2 4.45Å; I445-Y447 HydrophobicContact CB-CE2 3.59Å; I445-Y447 HydrophobicContact CG2-CD2 4.24Å; I445-Y447 HydrophobicContact CG2-CE1 4.32Å; I445-Y447 HydrophobicContact CG2-CE2 3.41Å; I445-Y447 VanDerWaalsContact CG2-CE2 3.41Å; I445-Y447 VanDerWaalsContact CG2-CZ 3.42Å; I445-Y447 VanDerWaalsContact CG2-OH 3.23Å; I445-Y447 WeakPolarHBondContact CG2-OH 3.43Å; I445-Y447 WeakPolarHBondContact O-CD2 3.21Å
446A56.9Low50.5Low23 Ų2353.5 Ų53.519%0.1930%0.303CS..EExtended strand (participates in β ladder)trans-85.7128.5178.600000110.7V431 V432 Y433 P456 D457V431-A446 HydrophobicContact CG1-CB 3.69Å; V432-A446 CarbonylContact O-C 3.56Å; Y433-A446 HydrophobicContact CD1-CB 4.07Å; Y433-A446 HydrophobicContact CE1-CB 3.84Å; A446-P456 WeakPolarHBondContact O-CA 3.46Å; A446-D457 HydrophobicContact CB-CB 4.14Å; A446-D457 PolarHBondContact O-N 3.09Å
447Y58.5Low50.4Low5 Ų556.3 Ų56.32%0.0232%0.319CS..EExtended strand (participates in β ladder)trans-121.3122.5178.1-68.5-85.6000111.4V431 V432 L434 I445 L454 Q455 P456 I462V431-Y447 CarbonylContact C-O 3.59Å; V431-Y447 WeakPolarHBondContact CA-O 3.17Å; V432-Y447 PolarHBondContact N-O 3.49Å; V432-Y447 PolarHBondContact O-N 3.08Å; L434-Y447 HydrophobicContact CB-CD2 4.2Å; L434-Y447 HydrophobicContact CB-CE2 3.98Å; L434-Y447 HydrophobicContact CD1-CD2 3.57Å; L434-Y447 HydrophobicContact CD1-CE2 3.49Å; L434-Y447 VanDerWaalsContact CD1-CE2 3.49Å; L434-Y447 HydrophobicContact CD1-CG 4.48Å; L434-Y447 HydrophobicContact CG-CD2 3.78Å; L434-Y447 HydrophobicContact CG-CE2 3.93Å; I445-Y447 HydrophobicContact CB-CD2 4.45Å; I445-Y447 HydrophobicContact CB-CE2 3.59Å; I445-Y447 HydrophobicContact CG2-CD2 4.24Å; I445-Y447 HydrophobicContact CG2-CE1 4.32Å; I445-Y447 HydrophobicContact CG2-CE2 3.41Å; I445-Y447 VanDerWaalsContact CG2-CE2 3.41Å; I445-Y447 VanDerWaalsContact CG2-CZ 3.42Å; I445-Y447 VanDerWaalsContact CG2-OH 3.23Å; I445-Y447 WeakPolarHBondContact CG2-OH 3.43Å; I445-Y447 WeakPolarHBondContact O-CD2 3.21Å; Y447-L454 HydrophobicContact CD1-CB 4.12Å; Y447-L454 HydrophobicContact CG-CB 4.38Å; Y447-Q455 CarbonylContact C-O 3.41Å; Y447-Q455 VanDerWaalsContact CA-O 3.27Å; Y447-Q455 WeakPolarHBondContact CA-O 3.01Å; Y447-P456 VanDerWaalsContact CD1-CA 3.49Å; Y447-P456 HydrophobicContact CD1-CB 3.98Å; Y447-P456 HydrophobicContact CE1-CB 3.72Å; Y447-P456 HydrophobicContact CE1-CG 4.39Å; Y447-I462 HydrophobicContact CE1-CB 4.08Å; Y447-I462 HydrophobicContact CE1-CD1 3.81Å; Y447-I462 HydrophobicContact CE1-CG1 3.56Å; Y447-I462 HydrophobicContact CE2-CD1 4.24Å; Y447-I462 WeakPolarHBondContact OH-CD1 3.4Å; Y447-I462 WeakPolarHBondContact OH-CG1 3.4Å
448T59Low50.2Low19 Ų1959.8 Ų59.812%0.11736%0.355CS..EExtended strand (participates in β ladder)trans-76.8126.9167.8-59.60000110.1R429 R430 S450 Q455R429-T448 HydrophobicContact CB-CG2 4.28Å; R429-T448 HydrophobicContact CG-CG2 4.45Å; R430-T448 CarbonylContact O-C 3.55Å; R430-T448 WeakPolarHBondContact O-CA 3.17Å; T448-S450 PolarHBondContact O-N 3.23Å; T448-Q455 PolarHBondContact N-O 3.01Å; T448-Q455 PolarHBondContact O-N 3.08Å
449I57Low49.7Very low14 Ų1462 Ų627%0.07238%0.383CS..EExtended strand (participates in β ladder)trans-72.9119.5167.7-61.8167.8000107.7R430 V432 L454 L469 E473R430-I449 HydrophobicContact CB-CD1 3.94Å; R430-I449 PolarHBondContact O-N 2.99Å; V432-I449 HydrophobicContact CG2-CD1 3.63Å; V432-I449 HydrophobicContact CG2-CG1 3.85Å; I449-L454 HydrophobicContact CG1-CD2 4.05Å; I449-L469 HydrophobicContact CG1-CD2 4.06Å; I449-L469 HydrophobicContact CG2-CD2 4.17Å; I449-E473 HydrophobicContact CD1-CG 4.25Å
450S54.3Low49.1Very low56 Ų5665 Ų6539%0.39239%0.393SS..EExtended strand (participates in β ladder)trans-127.492.3172.4176.70000109T448 D452 T453T448-S450 PolarHBondContact O-N 3.23Å; S450-D452 PolarHBondContact O-N 2.7Å; S450-T453 PolarHBondContact N-O 3.29Å; S450-T453 PolarHBondContact O-N 2.79Å; S450-T453 PolarHBondContact O-OG1 2.75Å; S450-T453 VanDerWaalsContact O-OG1 3.08Å
451G53.3Low48.2Very low53 Ų5365.2 Ų65.255%0.54641%0.408SS..THydrogen-bonded Turntrans57.4-123.3-172.700000111T453G451-T453 VanDerWaalsContact C-N 3.29Å; G451-T453 PolarHBondContact O-N 3.03Å
452D45.2Very low47.8Very low90 Ų9059.2 Ų59.248%0.48138%0.382SS..THydrogen-bonded Turntrans-86.416-176.5-61.7-22.8000114.3S450 V466 L469S450-D452 PolarHBondContact O-N 2.7Å; D452-V466 HydrophobicContact CB-CB 4.32Å; D452-V466 HydrophobicContact CB-CG1 3.91Å; D452-V466 HydrophobicContact CB-CG2 3.8Å; D452-L469 WeakPolarHBondContact O-CD1 3.26Å
453T41.9Very low47.4Very low67 Ų6759 Ų5941%0.41138%0.38SS..EExtended strand (participates in β ladder)trans-133.3140.5-179.557.90000114S450 G451 L469S450-T453 PolarHBondContact N-O 3.29Å; S450-T453 PolarHBondContact O-N 2.79Å; S450-T453 PolarHBondContact O-OG1 2.75Å; S450-T453 VanDerWaalsContact O-OG1 3.08Å; G451-T453 VanDerWaalsContact C-N 3.29Å; G451-T453 PolarHBondContact O-N 3.03Å; T453-L469 VanDerWaalsContact CA-CD1 3.47Å; T453-L469 VanDerWaalsContact N-CD1 3.27Å
454L45.8Very low47.3Very low12 Ų1254 Ų546%0.06335%0.354CS..EExtended strand (participates in β ladder)trans-87.1106165.6-73.2172000108.6V432 Y447 I449 L469V432-L454 HydrophobicContact CG2-CD2 4.32Å; Y447-L454 HydrophobicContact CD1-CB 4.12Å; Y447-L454 HydrophobicContact CG-CB 4.38Å; I449-L454 HydrophobicContact CG1-CD2 4.05Å; L454-L469 HydrophobicContact CD1-CD2 4.36Å; L454-L469 HydrophobicContact CD2-CD2 3.47Å; L454-L469 VanDerWaalsContact CD2-CD2 3.47Å; L454-L469 HydrophobicContact CG-CD1 4.37Å; L454-L469 HydrophobicContact CG-CD2 3.51Å; L454-L469 HydrophobicContact CG-CG 4.11Å
455Q52.3Low46.8Very low99 Ų9955.8 Ų55.846%0.46336%0.363SS..EExtended strand (participates in β ladder)trans-96.9130171.8-63.3-178.9-5.900107.6Y447 T448 D457Y447-Q455 CarbonylContact C-O 3.41Å; Y447-Q455 VanDerWaalsContact CA-O 3.27Å; Y447-Q455 WeakPolarHBondContact CA-O 3.01Å; T448-Q455 PolarHBondContact N-O 3.01Å; T448-Q455 PolarHBondContact O-N 3.08Å; Q455-D457 PolarHBondContact O-N 3.41Å
456P50.6Low46.2Very low19 Ų1956 Ų5612%0.12337%0.367CS..EExtended strand (participates in β ladder)trans-60.6143.6170.832.3-41.3000109.4A446 Y447 G458 G459 Q460A446-P456 WeakPolarHBondContact O-CA 3.46Å; Y447-P456 VanDerWaalsContact CD1-CA 3.49Å; Y447-P456 HydrophobicContact CD1-CB 3.98Å; Y447-P456 HydrophobicContact CE1-CB 3.72Å; Y447-P456 HydrophobicContact CE1-CG 4.39Å; P456-G458 PolarHBondContact O-N 3.3Å; P456-G459 PolarHBondContact O-N 3.17Å; P456-Q460 WeakPolarHBondContact CD-O 3.06Å; P456-Q460 HydrophobicContact CG-CB 4.36Å; P456-Q460 WeakPolarHBondContact CG-O 3.5Å
457D50.1Low45.4Very low81 Ų8157.7 Ų57.743%0.43337%0.371SS..THydrogen-bonded Turntrans-69.182.9167.8-158.427.1000107.2K425 A446 Q455K425-D457 IonicContact NZ-OD2 2.77Å; K425-D457 PolarHBondContact NZ-OD2 2.78Å; A446-D457 HydrophobicContact CB-CB 4.14Å; A446-D457 PolarHBondContact O-N 3.09Å; Q455-D457 PolarHBondContact O-N 3.41Å
458G48.2Very low44.8Very low76 Ų7657.7 Ų57.778%0.78437%0.371SS*.THydrogen-bonded Turntrans146.2-4.3-170.400000117.2P456P456-G458 PolarHBondContact O-N 3.3Å
459G36.3Very low44.2Very low72 Ų7256.9 Ų56.974%0.74237%0.366SS*.SBendtrans97.212.5162.300000120P456P456-G459 PolarHBondContact O-N 3.17Å
460Q34.8Very low43.7Very low118 Ų11858.9 Ų58.955%0.55138%0.377SS*.  trans-122.489.2-179.2-62.8-172.3-38.900114.9P456 S495P456-Q460 WeakPolarHBondContact CD-O 3.06Å; P456-Q460 HydrophobicContact CG-CB 4.36Å; P456-Q460 WeakPolarHBondContact CG-O 3.5Å; Q460-S495 PolarHBondContact O-OG 2.88Å
461G31.4Very low43.3Very low48 Ų4857.2 Ų57.250%0.49536%0.363SS..  trans-59.5142.9-162.600000118.7
462I36.1Very low43Very low10 Ų1055 Ų555%0.05134%0.339CS..  trans-100.5140.5160.4-67.5-154.2000109.1Y447 I492 R493 P494Y447-I462 HydrophobicContact CE1-CB 4.08Å; Y447-I462 HydrophobicContact CE1-CD1 3.81Å; Y447-I462 HydrophobicContact CE1-CG1 3.56Å; Y447-I462 HydrophobicContact CE2-CD1 4.24Å; Y447-I462 WeakPolarHBondContact OH-CD1 3.4Å; Y447-I462 WeakPolarHBondContact OH-CG1 3.4Å; I462-I492 HydrophobicContact CD1-CG2 3.58Å; I462-I492 HydrophobicContact CG2-CB 4.28Å; I462-I492 HydrophobicContact CG2-CG2 3.81Å; I462-R493 WeakPolarHBondContact CA-O 3.47Å; I462-R493 WeakPolarHBondContact CB-O 3.27Å; I462-R493 WeakPolarHBondContact CD1-O 3.46Å; I462-R493 WeakPolarHBondContact CG1-O 3.47Å; I462-R493 WeakPolarHBondContact CG2-O 3.17Å; I462-P494 HydrophobicContact CD1-CB 4.34Å
463I34.8Very low43.2Very low154 Ų15453.6 Ų53.679%0.7933%0.33SS*.BIsolated β-bridgetrans-90.3109.2167.6-55.4172.8000108
464S43.2Very low43.4Very low12 Ų1258.3 Ų58.38%0.08434%0.34CS..  trans-113.8147.6162.371.80000110D491S464-D491 VanDerWaalsContact CA-O 3.29Å; S464-D491 WeakPolarHBondContact CA-O 3.02Å; S464-D491 WeakPolarHBondContact CB-O 3.41Å
465T40.2Very low43.3Very low84 Ų8460.4 Ų60.452%0.51535%0.348SS..  trans-65.8142.817316.40000111.5E467 I468T465-E467 PolarHBondContact O-N 3.47Å; T465-I468 PolarHBondContact O-N 2.88Å
466V40.3Very low43Very low64 Ų6456.5 Ų56.539%0.38833%0.333SS..Hα-helixtrans-47.7-32.7176.3-177.30000113D452 I468 L469 N470D452-V466 HydrophobicContact CB-CB 4.32Å; D452-V466 HydrophobicContact CB-CG1 3.91Å; D452-V466 HydrophobicContact CB-CG2 3.8Å; V466-I468 PolarHBondContact O-N 2.89Å; V466-L469 PolarHBondContact O-N 3.5Å; V466-N470 PolarHBondContact O-N 3.4Å; V466-N470 VanDerWaalsContact O-N 3.08Å; V466-N470 PolarHBondContact O-ND2 3.33Å
467E41.3Very low42.7Very low59 Ų5956.6 Ų56.628%0.27633%0.334SS..Hα-helixtrans-61.8-42.1180-156.380.1-162.600113H369 A372 T465 N470 Q471H369-E467 IonicContact CE1-OE1 3.67Å; H369-E467 IonicContact CG-OE1 3.98Å; H369-E467 IonicContact ND1-OE1 2.71Å; H369-E467 PolarHBondContact ND1-OE1 3.17Å; A372-E467 HydrophobicContact CB-CB 4.43Å; A372-E467 HydrophobicContact CB-CG 4.13Å; T465-E467 PolarHBondContact O-N 3.47Å; E467-N470 PolarHBondContact O-N 2.98Å; E467-Q471 WeakPolarHBondContact O-CB 3.15Å; E467-Q471 VanDerWaalsContact O-CG 3.31Å; E467-Q471 WeakPolarHBondContact O-CG 3Å; E467-Q471 PolarHBondContact O-N 3.17Å
468I45.3Very low42.4Very low4 Ų456.5 Ų56.52%0.02134%0.336CS..Hα-helixtrans-71.5-39-176.5-68.6170.1000110A372 L374 T465 V466 Q471 V472 D491A372-I468 HydrophobicContact CB-CG1 4.07Å; L374-I468 HydrophobicContact CD1-CG2 4.21Å; T465-I468 PolarHBondContact O-N 2.88Å; V466-I468 PolarHBondContact O-N 2.89Å; I468-Q471 PolarHBondContact O-N 3.25Å; I468-V472 HydrophobicContact CG2-CG2 4.12Å; I468-V472 WeakPolarHBondContact O-CB 3.32Å; I468-V472 WeakPolarHBondContact O-CG2 3.31Å; I468-V472 PolarHBondContact O-N 2.73Å; I468-D491 HydrophobicContact CD1-CB 3.3Å
469L46.9Very low42Very low2 Ų263.9 Ų63.91%0.0134%0.34CS..Hα-helixtrans-60.7-49.2173.8-82.8164.7000111.5I449 D452 T453 L454 V466 Q471 V472 E473I449-L469 HydrophobicContact CG1-CD2 4.06Å; I449-L469 HydrophobicContact CG2-CD2 4.17Å; D452-L469 WeakPolarHBondContact O-CD1 3.26Å; T453-L469 VanDerWaalsContact CA-CD1 3.47Å; T453-L469 VanDerWaalsContact N-CD1 3.27Å; L454-L469 HydrophobicContact CD1-CD2 4.36Å; L454-L469 HydrophobicContact CD2-CD2 3.47Å; L454-L469 VanDerWaalsContact CD2-CD2 3.47Å; L454-L469 HydrophobicContact CG-CD1 4.37Å; L454-L469 HydrophobicContact CG-CD2 3.51Å; L454-L469 HydrophobicContact CG-CG 4.11Å; V466-L469 PolarHBondContact O-N 3.5Å; L469-Q471 VanDerWaalsContact C-N 3.27Å; L469-Q471 PolarHBondContact O-N 3.42Å; L469-V472 PolarHBondContact O-N 3.41Å; L469-E473 WeakPolarHBondContact O-CB 3.5Å; L469-E473 WeakPolarHBondContact O-CG 3.26Å; L469-E473 PolarHBondContact O-N 2.67Å
470N46.6Very low42.2Very low56 Ų5668.5 Ų68.530%0.29934%0.343SS..Hα-helixtrans-63.4-31.1177-77.5-34.4000113.3V466 E467 R474V466-N470 PolarHBondContact O-N 3.4Å; V466-N470 VanDerWaalsContact O-N 3.08Å; V466-N470 PolarHBondContact O-ND2 3.33Å; E467-N470 PolarHBondContact O-N 2.98Å; N470-R474 VanDerWaalsContact O-CB 3.32Å; N470-R474 WeakPolarHBondContact O-CB 3.17Å; N470-R474 VanDerWaalsContact O-CG 3.26Å; N470-R474 WeakPolarHBondContact O-CG 3.34Å; N470-R474 PolarHBondContact O-N 2.99Å; N470-R474 VanDerWaalsContact O-N 3.13Å; N470-R474 PolarHBondContact O-NE 3.03Å; N470-R474 VanDerWaalsContact O-NE 3.16Å
471Q44.9Very low42.5Very low21 Ų2165.7 Ų65.710%0.09833%0.331CS..Hα-helixtrans-77.3-40.8175.4-72.3-175.412.100112.2L374 E467 I468 L469 E473 R474 K475L374-Q471 VanDerWaalsContact CB-OE1 3.22Å; L374-Q471 HydrophobicContact CD2-CB 4.21Å; E467-Q471 WeakPolarHBondContact O-CB 3.15Å; E467-Q471 VanDerWaalsContact O-CG 3.31Å; E467-Q471 WeakPolarHBondContact O-CG 3Å; E467-Q471 PolarHBondContact O-N 3.17Å; I468-Q471 PolarHBondContact O-N 3.25Å; L469-Q471 VanDerWaalsContact C-N 3.27Å; L469-Q471 PolarHBondContact O-N 3.42Å; Q471-E473 VanDerWaalsContact C-N 3.33Å; Q471-R474 PolarHBondContact O-N 3.47Å; Q471-K475 VanDerWaalsContact O-CB 3.26Å; Q471-K475 WeakPolarHBondContact O-CB 3.22Å; Q471-K475 WeakPolarHBondContact O-CG 3.08Å; Q471-K475 PolarHBondContact O-N 3.12Å
472V48.1Very low42.9Very low6 Ų665 Ų654%0.03632%0.319CS..Hα-helixtrans-63.9-39.8173.1172.50000110I419 V432 I468 L469 A476 I485I419-V472 HydrophobicContact CD1-CG1 4.33Å; I419-V472 HydrophobicContact CD1-CG2 3.6Å; V432-V472 HydrophobicContact CG2-CG1 4.31Å; I468-V472 HydrophobicContact CG2-CG2 4.12Å; I468-V472 WeakPolarHBondContact O-CB 3.32Å; I468-V472 WeakPolarHBondContact O-CG2 3.31Å; I468-V472 PolarHBondContact O-N 2.73Å; L469-V472 PolarHBondContact O-N 3.41Å; V472-A476 WeakPolarHBondContact O-CA 3.09Å; V472-A476 WeakPolarHBondContact O-CB 3.48Å; V472-A476 PolarHBondContact O-N 3.21Å; V472-I485 HydrophobicContact CG1-CD1 4.5Å; V472-I485 HydrophobicContact CG2-CD1 4.1Å
473E48.2Very low43.1Very low62 Ų6265 Ų6529%0.2932%0.319SS..Hα-helixtrans-67-41.5176.4-77.4-157.5137.300113.2R430 I449 L469 Q471R430-E473 IonicContact CZ-OE1 3.74Å; R430-E473 IonicContact NH2-OE1 2.65Å; R430-E473 PolarHBondContact NH2-OE1 3.4Å; R430-E473 IonicContact NH2-OE2 3.74Å; I449-E473 HydrophobicContact CD1-CG 4.25Å; L469-E473 WeakPolarHBondContact O-CB 3.5Å; L469-E473 WeakPolarHBondContact O-CG 3.26Å; L469-E473 PolarHBondContact O-N 2.67Å; Q471-E473 VanDerWaalsContact C-N 3.33Å
474R46.8Very low43.6Very low165 Ų16557.8 Ų57.862%0.62328%0.283SS*.Hα-helixtrans-71.4-32.3178.4-79.3-175-84-166.9-1.4113N470 Q471N470-R474 VanDerWaalsContact O-CB 3.32Å; N470-R474 WeakPolarHBondContact O-CB 3.17Å; N470-R474 VanDerWaalsContact O-CG 3.26Å; N470-R474 WeakPolarHBondContact O-CG 3.34Å; N470-R474 PolarHBondContact O-N 2.99Å; N470-R474 VanDerWaalsContact O-N 3.13Å; N470-R474 PolarHBondContact O-NE 3.03Å; N470-R474 VanDerWaalsContact O-NE 3.16Å; Q471-R474 PolarHBondContact O-N 3.47Å
475K44.1Very low43.8Very low56 Ų5657.3 Ų57.324%0.24328%0.279CS..SBendtrans-108.89.2-175.4-59.7-178.7172.6-171.40113.1F360 L374 Q471F360-K475 HydrophobicContact CE1-CD 4.29Å; F360-K475 VanDerWaalsContact CE2-NZ 3.28Å; F360-K475 HydrophobicContact CZ-CD 3.74Å; L374-K475 HydrophobicContact CD2-CD 4.49Å; Q471-K475 VanDerWaalsContact O-CB 3.26Å; Q471-K475 WeakPolarHBondContact O-CB 3.22Å; Q471-K475 WeakPolarHBondContact O-CG 3.08Å; Q471-K475 PolarHBondContact O-N 3.12Å
476A45.5Very low44.2Very low17 Ų1753.4 Ų53.414%0.1426%0.255CS..PPolyproline II helixtrans-50.3128.2-167.400000110.7V472 T478V472-A476 WeakPolarHBondContact O-CA 3.09Å; V472-A476 WeakPolarHBondContact O-CB 3.48Å; V472-A476 PolarHBondContact O-N 3.21Å; A476-T478 PolarHBondContact O-N 3.44Å
477P43Very low44.5Very low21 Ų2150.5 Ų50.514%0.13624%0.237CC..PPolyproline II helixtrans-52.8117.2173.614.8-27.3000110.5V422 N481 V483V422-P477 HydrophobicContact CB-CG 4.01Å; V422-P477 HydrophobicContact CG2-CG 3.62Å; P477-N481 WeakPolarHBondContact CA-O 3.32Å; P477-V483 WeakPolarHBondContact CG-O 3.22Å
478T44.1Very low44.8Very low80 Ų8051.5 Ų51.549%0.49124%0.239SC..BIsolated β-bridgetrans-99.1165.3165.462.80000108.5A476 E480 N481A476-T478 PolarHBondContact O-N 3.44Å; T478-E480 PolarHBondContact O-N 3.5Å; T478-E480 PolarHBondContact OG1-N 3.36Å; T478-N481 PolarHBondContact N-O 3.36Å; T478-N481 CarbonylContact O-C 3.59Å; T478-N481 PolarHBondContact O-N 3.43Å; T478-N481 PolarHBondContact OG1-N 3.04Å
479R40.6Very low44.6Very low230 Ų23052.9 Ų52.987%0.86825%0.246SC*.THydrogen-bonded Turntrans-51.6-27.4170.3-104.2-175.1176.3177.1-1112.8
480E39.9Very low44.4Very low169 Ų16954.4 Ų54.479%0.7926%0.262SS*.THydrogen-bonded Turntrans-88.9-15.8179.5-63.8179.317400113.2T478T478-E480 PolarHBondContact O-N 3.5Å; T478-E480 PolarHBondContact OG1-N 3.36Å
481N41Very low44.1Very low59 Ų5952.8 Ų52.832%0.31625%0.253SS..BIsolated β-bridgetrans-145.471.8-178.3-166.935.4000110.6P477 T478 V483P477-N481 WeakPolarHBondContact CA-O 3.32Å; T478-N481 PolarHBondContact N-O 3.36Å; T478-N481 CarbonylContact O-C 3.59Å; T478-N481 PolarHBondContact O-N 3.43Å; T478-N481 PolarHBondContact OG1-N 3.04Å; N481-V483 PolarHBondContact O-N 3.32Å; N481-V483 VanDerWaalsContact O-N 3.08Å
482P40.2Very low43.9Very low35 Ų3551.9 Ų51.923%0.22725%0.249CC..  trans-65.6112.7175.327.5-33.7000108.9F379F379-P482 HydrophobicContact CB-CG 4.02Å; F379-P482 HydrophobicContact CD2-CB 3.97Å; F379-P482 HydrophobicContact CD2-CG 3.96Å; F379-P482 VanDerWaalsContact CD2-O 3.25Å; F379-P482 WeakPolarHBondContact CD2-O 3.35Å; F379-P482 HydrophobicContact CG-CG 4.44Å
483V41.2Very low43.5Very low8 Ų860.8 Ų60.85%0.04828%0.282CS..EExtended strand (participates in β ladder)trans-111.8115.5171.2-175.70000109.2A376 F377 P477 N481 I485A376-V483 HydrophobicContact CB-CG1 3.51Å; F377-V483 VanDerWaalsContact O-CA 3.31Å; F377-V483 WeakPolarHBondContact O-CA 3.38Å; P477-V483 WeakPolarHBondContact CG-O 3.22Å; N481-V483 PolarHBondContact O-N 3.32Å; N481-V483 VanDerWaalsContact O-N 3.08Å; V483-I485 HydrophobicContact CB-CG1 4.46Å; V483-I485 HydrophobicContact CG1-CD1 4.43Å; V483-I485 HydrophobicContact CG1-CG1 3.71Å
484A43.8Very low42.9Very low4 Ų459.4 Ų59.43%0.03328%0.279CS..EExtended strand (participates in β ladder)trans-81.6122165.600000108.5A376 F377 F379 F387A376-A484 WeakPolarHBondContact CA-O 3.48Å; F377-A484 HydrophobicContact CD2-CB 4.39Å; F377-A484 PolarHBondContact N-O 2.8Å; F377-A484 VanDerWaalsContact N-O 3.15Å; F377-A484 PolarHBondContact O-N 3.18Å; F379-A484 HydrophobicContact CE2-CB 4.23Å; F379-A484 HydrophobicContact CZ-CB 4.42Å; F387-A484 HydrophobicContact CD1-CB 3.58Å; F387-A484 HydrophobicContact CD2-CB 4.41Å; F387-A484 HydrophobicContact CE1-CB 3.25Å; F387-A484 HydrophobicContact CE2-CB 4.18Å; F387-A484 HydrophobicContact CG-CB 4.12Å; F387-A484 HydrophobicContact CZ-CB 3.55Å
485I48.8Very low42.4Very low1 Ų154.6 Ų54.61%0.00527%0.27CS..EExtended strand (participates in β ladder)trans-110.4118.3-175.3-59.8171.6000109L374 Y375 I419 V472 V483L374-I485 HydrophobicContact CD1-CG2 3.38Å; L374-I485 HydrophobicContact CD2-CD1 4.2Å; L374-I485 HydrophobicContact CD2-CG1 4.36Å; L374-I485 HydrophobicContact CD2-CG2 3.51Å; L374-I485 HydrophobicContact CG-CG2 3.33Å; Y375-I485 CarbonylContact O-C 3.59Å; Y375-I485 WeakPolarHBondContact O-CA 3.35Å; I419-I485 HydrophobicContact CB-CB 3.93Å; I419-I485 WeakPolarHBondContact CB-O 3.48Å; I419-I485 HydrophobicContact CD1-CB 3.58Å; I419-I485 HydrophobicContact CD1-CD1 4.17Å; I419-I485 HydrophobicContact CD1-CG1 4.44Å; I419-I485 HydrophobicContact CD1-CG2 3.63Å; I419-I485 HydrophobicContact CG1-CB 4.18Å; I419-I485 PolarHBondContact N-O 3.27Å; V472-I485 HydrophobicContact CG1-CD1 4.5Å; V472-I485 HydrophobicContact CG2-CD1 4.1Å; V483-I485 HydrophobicContact CB-CG1 4.46Å; V483-I485 HydrophobicContact CG1-CD1 4.43Å; V483-I485 HydrophobicContact CG1-CG1 3.71Å
486I47.2Very low41.9Very low3 Ų357.9 Ų57.92%0.01529%0.29CS..EExtended strand (participates in β ladder)trans-90.9112.5174.3-55.7-178.4000108.6Y375 F377 Y413 A416 W417 L418 Y530Y375-I486 PolarHBondContact O-N 3.04Å; F377-I486 HydrophobicContact CE2-CD1 3.5Å; F377-I486 HydrophobicContact CE2-CG1 3.94Å; F377-I486 HydrophobicContact CZ-CD1 4Å; Y413-I486 HydrophobicContact CD1-CD1 4.11Å; Y413-I486 HydrophobicContact CE1-CD1 3.56Å; Y413-I486 HydrophobicContact CE2-CD1 4.28Å; A416-I486 HydrophobicContact CB-CG2 3.59Å; W417-I486 CarbonylContact O-C 3.5Å; W417-I486 WeakPolarHBondContact O-CA 3.1Å; L418-I486 HydrophobicContact CD2-CD1 4.23Å; L418-I486 HydrophobicContact CD2-CG1 3.85Å; I486-Y530 WeakPolarHBondContact CD1-OH 3.1Å; I486-Y530 HydrophobicContact CG2-CE2 3.76Å
487A47.5Very low41.5Very low2 Ų259.8 Ų59.82%0.01731%0.312CS..EExtended strand (participates in β ladder)trans-98.2139.717500000110.5A416 W417 I492A416-A487 CarbonylContact C-O 3.5Å; A416-A487 WeakPolarHBondContact CA-O 3.35Å; W417-A487 HydrophobicContact CB-CB 4.41Å; W417-A487 PolarHBondContact N-O 2.9Å; W417-A487 PolarHBondContact O-N 2.67Å; A487-I492 HydrophobicContact CB-CD1 3.41Å; A487-I492 VanDerWaalsContact CB-CD1 3.41Å; A487-I492 HydrophobicContact CB-CG1 4.27Å
488R47.4Very low40.9Very low81 Ų8169.2 Ų69.231%0.30635%0.351SS..EExtended strand (participates in β ladder)trans-68.7146179.7-57.3176.7-65.5-175.31.8110.2G490 D491R488-G490 PolarHBondContact O-N 3.01Å; R488-D491 WeakPolarHBondContact CB-OD2 3.37Å; R488-D491 IonicContact CZ-OD1 2.9Å; R488-D491 IonicContact CZ-OD2 3.72Å; R488-D491 IonicContact NE-OD1 2.72Å; R488-D491 IonicContact NE-OD2 3.58Å; R488-D491 PolarHBondContact NE-OD2 2.7Å; R488-D491 IonicContact NH2-OD1 3.6Å; R488-D491 PolarHBondContact NH2-OD1 2.82Å; R488-D491 VanDerWaalsContact NH2-OD1 3.08Å; R488-D491 IonicContact NH2-OD2 3.39Å; R488-D491 PolarHBondContact NH2-OD2 3.25Å; R488-D491 WeakPolarHBondContact O-CB 3.39Å; R488-D491 PolarHBondContact O-N 3.25Å
489I41.6Very low40.5Very low32 Ų3270.2 Ų70.216%0.16435%0.35CS..G310 helixtrans-61.5-26.4176.9-153163.1000113N415 D491 I492N415-I489 HydrophobicContact CB-CB 4.4Å; N415-I489 HydrophobicContact CB-CG2 3.72Å; N415-I489 WeakPolarHBondContact O-CB 3.3Å; N415-I489 PolarHBondContact O-N 3.43Å; I489-D491 PolarHBondContact O-N 2.83Å; I489-I492 CarbonylContact O-C 3.59Å; I489-I492 PolarHBondContact O-N 3.27Å
490G42.2Very low40.4Very low35 Ų3563.9 Ų63.936%0.36133%0.33SS..G310 helixtrans-73.5-13.3176.200000114.2R488 R534R488-G490 PolarHBondContact O-N 3.01Å; G490-R534 PolarHBondContact O-NH1 3.11Å
491D40.9Very low40.4Very low21 Ų2161 Ų6111%0.11232%0.324CS..G310 helixtrans-100.5-11.1179.4-63.4-26.8000112.5S464 I468 R488 I489S464-D491 VanDerWaalsContact CA-O 3.29Å; S464-D491 WeakPolarHBondContact CA-O 3.02Å; S464-D491 WeakPolarHBondContact CB-O 3.41Å; I468-D491 HydrophobicContact CD1-CB 3.3Å; R488-D491 WeakPolarHBondContact CB-OD2 3.37Å; R488-D491 IonicContact CZ-OD1 2.9Å; R488-D491 IonicContact CZ-OD2 3.72Å; R488-D491 IonicContact NE-OD1 2.72Å; R488-D491 IonicContact NE-OD2 3.58Å; R488-D491 PolarHBondContact NE-OD2 2.7Å; R488-D491 IonicContact NH2-OD1 3.6Å; R488-D491 PolarHBondContact NH2-OD1 2.82Å; R488-D491 VanDerWaalsContact NH2-OD1 3.08Å; R488-D491 IonicContact NH2-OD2 3.39Å; R488-D491 PolarHBondContact NH2-OD2 3.25Å; R488-D491 WeakPolarHBondContact O-CB 3.39Å; R488-D491 PolarHBondContact O-N 3.25Å; I489-D491 PolarHBondContact O-N 2.83Å
492I40.9Very low40.6Very low2 Ų258.4 Ų58.41%0.0131%0.31CS..  trans-145.1104-175.2-61.8-176.3000108W417 L434 I462 A487 I489W417-I492 HydrophobicContact CB-CD1 4.31Å; W417-I492 HydrophobicContact CD2-CG2 4.12Å; W417-I492 HydrophobicContact CG-CB 4.23Å; W417-I492 HydrophobicContact CG-CG2 3.9Å; W417-I492 PolarHBondContact NE1-O 3.12Å; L434-I492 HydrophobicContact CD1-CD1 3.85Å; L434-I492 HydrophobicContact CD1-CG2 3.79Å; L434-I492 HydrophobicContact CD2-CD1 4.31Å; I462-I492 HydrophobicContact CD1-CG2 3.58Å; I462-I492 HydrophobicContact CG2-CB 4.28Å; I462-I492 HydrophobicContact CG2-CG2 3.81Å; A487-I492 HydrophobicContact CB-CD1 3.41Å; A487-I492 VanDerWaalsContact CB-CD1 3.41Å; A487-I492 HydrophobicContact CB-CG1 4.27Å; I489-I492 CarbonylContact O-C 3.59Å; I489-I492 PolarHBondContact O-N 3.27Å
493R39Very low40.9Very low193 Ų19359.4 Ų59.473%0.72832%0.316SS*.BIsolated β-bridgetrans-106.2122.4174-73.3-169.4179.8-167.11.2112I462I462-R493 WeakPolarHBondContact CA-O 3.47Å; I462-R493 WeakPolarHBondContact CB-O 3.27Å; I462-R493 WeakPolarHBondContact CD1-O 3.46Å; I462-R493 WeakPolarHBondContact CG1-O 3.47Å; I462-R493 WeakPolarHBondContact CG2-O 3.17Å
494P35Very low41.3Very low34 Ų3461.5 Ų61.522%0.22133%0.326CS..  trans-70138.4168.229.7-31.5000110W417 I462 D496W417-P494 HydrophobicContact CH2-CG 4.27Å; W417-P494 HydrophobicContact CZ2-CB 4.37Å; W417-P494 HydrophobicContact CZ2-CG 3.77Å; I462-P494 HydrophobicContact CD1-CB 4.34Å; P494-D496 VanDerWaalsContact C-N 3.3Å
495S37.5Very low42Very low64 Ų6465.4 Ų65.445%0.44835%0.347SS..SBendtrans-70.6-24.8177.750.90000113.2Q460Q460-S495 PolarHBondContact O-OG 2.88Å
496D33.7Very low42.5Very low124 Ų12469 Ų6966%0.66336%0.364SS*.SBendtrans-141127.1176.6-89.3-44.8000111.2P494P494-D496 VanDerWaalsContact C-N 3.3Å
497G36.3Very low43Very low58 Ų5869.7 Ų69.760%0.59837%0.367SS*.  trans152.7116.5175.200000112.6Q499G497-Q499 PolarHBondContact O-N 2.03Å
498K30.7Very low43.8Very low219 Ų21974.4 Ų74.495%0.95239%0.385SS*.PPolyproline II helixtrans-63.3117.5168-70.6-177.9179.2179.10108.6
499Q34.7Very low45.1Very low100 Ų10076.5 Ų76.547%0.46740%0.396SS..PPolyproline II helixtrans-79.4126.7171.3-70.9177.4-18.300109.4G497G497-Q499 PolarHBondContact O-N 2.03Å
500E38.6Very low46.5Very low98 Ų9879.3 Ų79.346%0.45840%0.404SS..PPolyproline II helixtrans-96.8117.1173-167.6-173.1-176.200109.2V502 R510E500-V502 HydrophobicContact CG-CG2 3.87Å; E500-R510 IonicContact OE1-CZ 2.63Å; E500-R510 IonicContact OE1-NH1 2.58Å; E500-R510 IonicContact OE1-NH2 3.58Å; E500-R510 PolarHBondContact OE1-NH2 2.94Å; E500-R510 IonicContact OE2-NH1 2.88Å; E500-R510 IonicContact OE2-NH2 2.81Å
501V39.7Very low47.7Very low107 Ų10777.8 Ų77.865%0.64839%0.388SS*.  trans-93.6107172.5-179.90000107.8
502V44.9Very low49.4Very low6 Ų681 Ų814%0.03640%0.402CS..  trans-99.4126.2-177.6-173.40000110.1R414 E500 E506 L507R414-V502 VanDerWaalsContact NH2-C 3.33Å; R414-V502 PolarHBondContact NH2-O 3.41Å; E500-V502 HydrophobicContact CG-CG2 3.87Å; V502-E506 VanDerWaalsContact CA-OE2 3.27Å; V502-E506 WeakPolarHBondContact CA-OE2 3.41Å; V502-E506 HydrophobicContact CG1-CB 3.44Å; V502-E506 VanDerWaalsContact CG1-CB 3.44Å; V502-E506 WeakPolarHBondContact CG1-OE2 3.39Å; V502-L507 HydrophobicContact CG1-CG 4.03Å
503T47Very low51.2Low56 Ų5685.9 Ų85.934%0.34443%0.425SS..  trans-68.8160.217766.20000112.6D505 E506 L507T503-D505 VanDerWaalsContact C-N 3.26Å; T503-D505 PolarHBondContact O-N 2.74Å; T503-E506 WeakPolarHBondContact CG2-OE1 3.31Å; T503-E506 PolarHBondContact N-OE2 3.14Å; T503-E506 WeakPolarHBondContact O-CB 3.32Å; T503-E506 PolarHBondContact O-N 2.81Å; T503-E506 WeakPolarHBondContact OG1-CB 3.14Å; T503-E506 WeakPolarHBondContact OG1-CG 3.4Å; T503-E506 PolarHBondContact OG1-N 2.75Å; T503-E506 PolarHBondContact OG1-OE1 3.45Å; T503-E506 PolarHBondContact OG1-OE2 3.2Å; T503-L507 PolarHBondContact O-N 2.72Å
504L50.6Low52.8Low51 Ų5181.5 Ų81.527%0.26741%0.413SS..Hα-helixtrans-60.5-38.6176.5-168.586000111.3T348 E506 L507 R508 T527T348-L504 WeakPolarHBondContact O-CD2 3.23Å; L504-E506 VanDerWaalsContact C-N 3.34Å; L504-E506 PolarHBondContact O-N 3.05Å; L504-L507 WeakPolarHBondContact O-CB 3.37Å; L504-L507 PolarHBondContact O-N 3.32Å; L504-R508 WeakPolarHBondContact O-CB 3.35Å; L504-R508 PolarHBondContact O-N 2Å; L504-T527 WeakPolarHBondContact CD1-OG1 3.36Å
505D57.2Low54.8Low87 Ų8781 Ų8147%0.46541%0.41SS..Hα-helixtrans-63.6-38.6174.9-79.1-41.6000112.6T503 R508 K509T503-D505 VanDerWaalsContact C-N 3.26Å; T503-D505 PolarHBondContact O-N 2.74Å; D505-R508 IonicContact OD1-CZ 2.97Å; D505-R508 IonicContact OD1-NE 3.56Å; D505-R508 IonicContact OD1-NH2 2.68Å; D505-R508 PolarHBondContact OD1-NH2 3.13Å; D505-K509 WeakPolarHBondContact O-CG 3.12Å; D505-K509 PolarHBondContact O-N 2.75Å
506E59.6Low56.6Low77 Ų7787.9 Ų87.936%0.3643%0.428SS..Hα-helixtrans-68.7-38.6173.6-73.2154.2-149.500112.2V502 T503 L504 K509 R510V502-E506 VanDerWaalsContact CA-OE2 3.27Å; V502-E506 WeakPolarHBondContact CA-OE2 3.41Å; V502-E506 HydrophobicContact CG1-CB 3.44Å; V502-E506 VanDerWaalsContact CG1-CB 3.44Å; V502-E506 WeakPolarHBondContact CG1-OE2 3.39Å; T503-E506 WeakPolarHBondContact CG2-OE1 3.31Å; T503-E506 PolarHBondContact N-OE2 3.14Å; T503-E506 WeakPolarHBondContact O-CB 3.32Å; T503-E506 PolarHBondContact O-N 2.81Å; T503-E506 WeakPolarHBondContact OG1-CB 3.14Å; T503-E506 WeakPolarHBondContact OG1-CG 3.4Å; T503-E506 PolarHBondContact OG1-N 2.75Å; T503-E506 PolarHBondContact OG1-OE1 3.45Å; T503-E506 PolarHBondContact OG1-OE2 3.2Å; L504-E506 VanDerWaalsContact C-N 3.34Å; L504-E506 PolarHBondContact O-N 3.05Å; E506-K509 PolarHBondContact O-N 2.93Å; E506-R510 VanDerWaalsContact O-CG 3.32Å; E506-R510 WeakPolarHBondContact O-CG 3.38Å; E506-R510 PolarHBondContact O-N 2.84Å
507L58.2Low58.8Low16 Ų1689.2 Ų89.28%0.08443%0.428CS..Hα-helixtrans-61.1-47173.8-93.5150.9000111.3V412 V502 T503 L504 K509 R510 D511V412-L507 HydrophobicContact CG2-CD2 4.28Å; V502-L507 HydrophobicContact CG1-CG 4.03Å; T503-L507 PolarHBondContact O-N 2.72Å; L504-L507 WeakPolarHBondContact O-CB 3.37Å; L504-L507 PolarHBondContact O-N 3.32Å; L507-K509 PolarHBondContact O-N 3.25Å; L507-R510 WeakPolarHBondContact O-CB 3.46Å; L507-R510 PolarHBondContact O-N 3.08Å; L507-R510 VanDerWaalsContact O-N 3.13Å; L507-D511 PolarHBondContact O-N 3.28Å
508R64.2Low60.7Low102 Ų10289.5 Ų89.539%0.38542%0.421SS..Hα-helixtrans-57.2-48.3174.6170.1170.163.7147.8-1.3112Y402 L504 D505 R510 D511 E512Y402-R508 HydrophobicContact CD2-CG 4.5Å; Y402-R508 HydrophobicContact CE2-CB 3.92Å; Y402-R508 HydrophobicContact CE2-CG 3.66Å; L504-R508 WeakPolarHBondContact O-CB 3.35Å; L504-R508 PolarHBondContact O-N 2Å; D505-R508 IonicContact OD1-CZ 2.97Å; D505-R508 IonicContact OD1-NE 3.56Å; D505-R508 IonicContact OD1-NH2 2.68Å; D505-R508 PolarHBondContact OD1-NH2 3.13Å; R508-R510 VanDerWaalsContact C-N 3.27Å; R508-R510 PolarHBondContact O-N 3.29Å; R508-D511 WeakPolarHBondContact O-CB 3.29Å; R508-D511 PolarHBondContact O-N 2.82Å; R508-D511 VanDerWaalsContact O-N 3.14Å; R508-E512 HydrophobicContact CG-CG 4.46Å; R508-E512 WeakPolarHBondContact CG-OE1 3.48Å; R508-E512 WeakPolarHBondContact O-CG 3.43Å; R508-E512 PolarHBondContact O-N 3.43Å
509K73.8Confident62.8Low124 Ų12482.4 Ų82.454%0.53941%0.41SS..Hα-helixtrans-59.1-39.6176-73.8173.5-177.6178.40111.8D505 E506 L507 E513D505-K509 WeakPolarHBondContact O-CG 3.12Å; D505-K509 PolarHBondContact O-N 2.75Å; E506-K509 PolarHBondContact O-N 2.93Å; L507-K509 PolarHBondContact O-N 3.25Å; K509-E513 WeakPolarHBondContact O-CB 3.42Å; K509-E513 VanDerWaalsContact O-CG 3.32Å; K509-E513 WeakPolarHBondContact O-CG 3.21Å; K509-E513 PolarHBondContact O-N 2.87Å
510R72.5Confident64.6Low92 Ų9285.8 Ų85.835%0.34742%0.418SS..Hα-helixtrans-65.6-39.7175.3-71.1176.2-163.9-158.71.8112.2E500 E506 L507 R508 Q514E500-R510 IonicContact OE1-CZ 2.63Å; E500-R510 IonicContact OE1-NH1 2.58Å; E500-R510 IonicContact OE1-NH2 3.58Å; E500-R510 PolarHBondContact OE1-NH2 2.94Å; E500-R510 IonicContact OE2-NH1 2.88Å; E500-R510 IonicContact OE2-NH2 2.81Å; E506-R510 VanDerWaalsContact O-CG 3.32Å; E506-R510 WeakPolarHBondContact O-CG 3.38Å; E506-R510 PolarHBondContact O-N 2.84Å; L507-R510 WeakPolarHBondContact O-CB 3.46Å; L507-R510 PolarHBondContact O-N 3.08Å; L507-R510 VanDerWaalsContact O-N 3.13Å; R508-R510 VanDerWaalsContact C-N 3.27Å; R508-R510 PolarHBondContact O-N 3.29Å; R510-Q514 VanDerWaalsContact O-CB 3.29Å; R510-Q514 WeakPolarHBondContact O-CB 3.13Å; R510-Q514 VanDerWaalsContact O-CG 3.29Å; R510-Q514 WeakPolarHBondContact O-CG 3.27Å; R510-Q514 PolarHBondContact O-N 3.41Å
511D66.3Low65.8Low2 Ų286.7 Ų86.71%0.01143%0.432CS..Hα-helixtrans-64.3-47.4177.1-69.4-17.9000111.6Y402 L507 R508 Q514 S515 L522 E523 R525Y402-D511 PolarHBondContact OH-OD2 3.19Å; L507-D511 PolarHBondContact O-N 3.28Å; R508-D511 WeakPolarHBondContact O-CB 3.29Å; R508-D511 PolarHBondContact O-N 2.82Å; R508-D511 VanDerWaalsContact O-N 3.14Å; D511-Q514 PolarHBondContact O-N 3.32Å; D511-S515 WeakPolarHBondContact O-CB 3.49Å; D511-S515 PolarHBondContact O-N 2.94Å; D511-L522 HydrophobicContact CB-CD2 4.39Å; D511-E523 VanDerWaalsContact CG-O 3.27Å; D511-R525 IonicContact OD1-CZ 3.08Å; D511-R525 IonicContact OD1-NE 3.28Å; D511-R525 PolarHBondContact OD1-NE 3.49Å; D511-R525 IonicContact OD1-NH2 2.67Å; D511-R525 PolarHBondContact OD1-NH2 2.85Å; D511-R525 IonicContact OD2-NE 2.85Å
512E77.7Confident67Low89 Ų8984.6 Ų84.642%0.41642%0.417SS..Hα-helixtrans-60.7-46.5175.9-71.5170.2-178.600111.3R508 S515 Y516 L522R508-E512 HydrophobicContact CG-CG 4.46Å; R508-E512 WeakPolarHBondContact CG-OE1 3.48Å; R508-E512 WeakPolarHBondContact O-CG 3.43Å; R508-E512 PolarHBondContact O-N 3.43Å; E512-S515 PolarHBondContact O-N 3.47Å; E512-Y516 WeakPolarHBondContact O-CB 3.45Å; E512-Y516 PolarHBondContact O-N 2.93Å; E512-L522 HydrophobicContact CG-CD1 4.11Å
513E78.8Confident67.8Low104 Ų10487.6 Ų87.649%0.48643%0.431SS..Hα-helixtrans-63.5-41.6175.7-80.4-172.5-152.500112.8K509 Y516 K517K509-E513 WeakPolarHBondContact O-CB 3.42Å; K509-E513 VanDerWaalsContact O-CG 3.32Å; K509-E513 WeakPolarHBondContact O-CG 3.21Å; K509-E513 PolarHBondContact O-N 2.87Å; E513-Y516 PolarHBondContact O-N 3.15Å; E513-K517 VanDerWaalsContact O-CB 3.3Å; E513-K517 WeakPolarHBondContact O-CB 3.38Å; E513-K517 WeakPolarHBondContact O-CD 3.39Å; E513-K517 WeakPolarHBondContact O-CG 3.43Å; E513-K517 PolarHBondContact O-N 3.25Å; E513-K517 IonicContact OE2-NZ 2.6Å; E513-K517 PolarHBondContact OE2-NZ 2.82Å
514Q72.4Confident68.5Low101 Ų10186.6 Ų86.647%0.47242%0.422SS..Hα-helixtrans-68.4-40.7178.9-80.2-173.7-47.800111.7R510 D511 K517 S518R510-Q514 VanDerWaalsContact O-CB 3.29Å; R510-Q514 WeakPolarHBondContact O-CB 3.13Å; R510-Q514 VanDerWaalsContact O-CG 3.29Å; R510-Q514 WeakPolarHBondContact O-CG 3.27Å; R510-Q514 PolarHBondContact O-N 3.41Å; D511-Q514 PolarHBondContact O-N 3.32Å; Q514-K517 PolarHBondContact O-N 3.4Å; Q514-S518 VanDerWaalsContact O-CB 3.23Å; Q514-S518 WeakPolarHBondContact O-CB 3.36Å; Q514-S518 PolarHBondContact O-N 3.41Å; Q514-S518 PolarHBondContact O-OG 2.89Å
515S75.6Confident69Low24 Ų2485.6 Ų85.617%0.16842%0.415CS..Hα-helixtrans-61-46.9173.5-178.40000111.1D511 E512 K517 S518 G519 R520 L522D511-S515 WeakPolarHBondContact O-CB 3.49Å; D511-S515 PolarHBondContact O-N 2.94Å; E512-S515 PolarHBondContact O-N 3.47Å; S515-K517 PolarHBondContact O-N 2.85Å; S515-S518 PolarHBondContact O-N 3.41Å; S515-G519 WeakPolarHBondContact O-CA 3.39Å; S515-G519 PolarHBondContact O-N 3.15Å; S515-R520 PolarHBondContact OG-O 3.09Å; S515-L522 PolarHBondContact OG-N 3.39Å
516Y76.7Confident68.8Low208 Ų20881.4 Ų81.482%0.81639%0.393SS*.Hα-helixtrans-61.1-44.9176.3-178.9-98.4000112.7E512 E513E512-Y516 WeakPolarHBondContact O-CB 3.45Å; E512-Y516 PolarHBondContact O-N 2.93Å; E513-Y516 PolarHBondContact O-N 3.15Å
517K78.4Confident68.3Low153 Ų15378 Ų7867%0.66538%0.377SS*.Hα-helixtrans-70.5-34.3-179.3-74.5166.5-179.2160.70113.1E513 Q514 S515E513-K517 VanDerWaalsContact O-CB 3.3Å; E513-K517 WeakPolarHBondContact O-CB 3.38Å; E513-K517 WeakPolarHBondContact O-CD 3.39Å; E513-K517 WeakPolarHBondContact O-CG 3.43Å; E513-K517 PolarHBondContact O-N 3.25Å; E513-K517 IonicContact OE2-NZ 2.6Å; E513-K517 PolarHBondContact OE2-NZ 2.82Å; Q514-K517 PolarHBondContact O-N 3.4Å; S515-K517 PolarHBondContact O-N 2.85Å
518S78Confident67.6Low64 Ų6477.8 Ų77.845%0.44838%0.377SS..Hα-helixtrans-97.6-15-173.666.70000114.5Q514 S515 R520Q514-S518 VanDerWaalsContact O-CB 3.23Å; Q514-S518 WeakPolarHBondContact O-CB 3.36Å; Q514-S518 PolarHBondContact O-N 3.41Å; Q514-S518 PolarHBondContact O-OG 2.89Å; S515-S518 PolarHBondContact O-N 3.41Å; S518-R520 PolarHBondContact O-N 2.04Å; S518-R520 WeakPolarHBondContact OG-CB 3.38Å; S518-R520 PolarHBondContact OG-N 2.82Å
519G74.7Confident66.6Low70 Ų7074.3 Ų74.372%0.72237%0.367SS*.  trans65.97.6-171.200000113.9S515S515-G519 WeakPolarHBondContact O-CA 3.39Å; S515-G519 PolarHBondContact O-N 3.15Å
520R71.5Confident65.3Low170 Ų17069.6 Ų69.664%0.64235%0.346SS*.SBendtrans-81.6153.4175.9-64.4-177.7180-170.5-0.8110.3S515 S518S515-R520 PolarHBondContact OG-O 3.09Å; S518-R520 PolarHBondContact O-N 2.04Å; S518-R520 WeakPolarHBondContact OG-CB 3.38Å; S518-R520 PolarHBondContact OG-N 2.82Å
521P65Low63.6Low117 Ų11768 Ų6876%0.7635%0.347SS*.PPolyproline II helixtrans-50.2146169.7-23.632.8000111.2E523P521-E523 PolarHBondContact O-N 2.85Å
522L63.6Low62Low64 Ų6470.9 Ų70.934%0.33537%0.368SS..PPolyproline II helixtrans-56.9122.4179.3-142.8118.9000109.7D511 E512 S515 H524D511-L522 HydrophobicContact CB-CD2 4.39Å; E512-L522 HydrophobicContact CG-CD1 4.11Å; S515-L522 PolarHBondContact OG-N 3.39Å; L522-H524 PolarHBondContact O-N 3.02Å
523E62Low60.1Low68 Ų6870.5 Ų70.532%0.31837%0.368SS..  trans-75.2113.1175.4-75.2-175.8-174.700108.9Y410 D511 P521 R525Y410-E523 HydrophobicContact CD2-CB 4.41Å; Y410-E523 HydrophobicContact CE2-CB 4.3Å; Y410-E523 HydrophobicContact CE2-CG 4.14Å; D511-E523 VanDerWaalsContact CG-O 3.27Å; P521-E523 PolarHBondContact O-N 2.85Å; E523-R525 PolarHBondContact O-N 3.36Å
524H61.5Low58Low36 Ų3670.8 Ų70.817%0.16737%0.365CS..  trans-78.2102.5176.5-67.8-67000109.9F403 V409 Y410 L522F403-H524 HydrophobicContact CD1-CB 3.82Å; F403-H524 HydrophobicContact CE1-CB 3.78Å; V409-H524 VanDerWaalsContact CA-O 3.3Å; V409-H524 WeakPolarHBondContact CA-O 3.42Å; V409-H524 HydrophobicContact CG2-CB 3.92Å; Y410-H524 PolarHBondContact N-O 2.79Å; L522-H524 PolarHBondContact O-N 3.02Å
525R61.3Low56.4Low29 Ų2972.1 Ų72.111%0.10937%0.369CS..EExtended strand (participates in β ladder)trans-99.5135.9176.6-56.4-159-85.1-151.1-9.8112.8Y402 Y410 V412 D511 E523Y402-R525 VanDerWaalsContact CE1-O 3.24Å; Y402-R525 WeakPolarHBondContact CE1-O 3.36Å; Y410-R525 CarbonylContact O-C 3.56Å; Y410-R525 WeakPolarHBondContact O-CA 2.92Å; V412-R525 HydrophobicContact CG2-CB 4.35Å; D511-R525 IonicContact OD1-CZ 3.08Å; D511-R525 IonicContact OD1-NE 3.28Å; D511-R525 PolarHBondContact OD1-NE 3.49Å; D511-R525 IonicContact OD1-NH2 2.67Å; D511-R525 PolarHBondContact OD1-NH2 2.85Å; D511-R525 IonicContact OD2-NE 2.85Å; E523-R525 PolarHBondContact O-N 3.36Å
526A53Low54.8Low0 Ų076.7 Ų76.70%040%0.395CS..EExtended strand (participates in β ladder)trans-109.1148.1172.900000110.4F351 F393 F403 V409 Y410 L411 V412F351-A526 HydrophobicContact CD2-CB 3.56Å; F351-A526 HydrophobicContact CE2-CB 3.17Å; F351-A526 HydrophobicContact CZ-CB 4.01Å; F393-A526 HydrophobicContact CZ-CB 4.38Å; F403-A526 HydrophobicContact CZ-CB 4Å; V409-A526 HydrophobicContact CG1-CB 3.31Å; Y410-A526 PolarHBondContact O-N 3.27Å; L411-A526 CarbonylContact C-O 3.6Å; L411-A526 WeakPolarHBondContact CA-O 3.02Å; L411-A526 HydrophobicContact CD2-CB 3.76Å; V412-A526 PolarHBondContact N-O 2.86Å
527T48.1Very low53.2Low5 Ų568 Ų683%0.03137%0.365CS..EExtended strand (participates in β ladder)trans-102.1124.9173-53.50000110L350 F351 V412 R414 L504 V529L350-T527 HydrophobicContact CD1-CG2 4.33Å; L350-T527 WeakPolarHBondContact CD1-O 3.23Å; F351-T527 PolarHBondContact N-O 2.67Å; V412-T527 WeakPolarHBondContact O-CA 3.48Å; R414-T527 HydrophobicContact CB-CG2 4.38Å; R414-T527 HydrophobicContact CG-CG2 3.69Å; L504-T527 WeakPolarHBondContact CD1-OG1 3.36Å; T527-V529 HydrophobicContact CG2-CG2 4.26Å
528C45.6Very low52Low11 Ų1167.3 Ų67.37%0.07436%0.362CS..EExtended strand (participates in β ladder)trans-94.2124166.6-168.90000108.4F351 L411 V412 Y413 R414F351-C528 HydrophobicContact CB-CB 4.42Å; F351-C528 WeakPolarHBondContact O-CA 3.49Å; L411-C528 HydrophobicContact CD2-CB 4.32Å; V412-C528 PolarHBondContact O-N 2.8Å; Y413-C528 HydrophobicContact CD1-CB 3.87Å; Y413-C528 HydrophobicContact CE1-CB 4.18Å; R414-C528 PolarHBondContact N-O 2.01Å
529V42.4Very low50.5Low30 Ų3067.9 Ų67.918%0.18236%0.363CS..EExtended strand (participates in β ladder)trans-110.7115.8169.1169.80000106.6L350 F351 R414 T527L350-V529 HydrophobicContact CD1-CB 3.78Å; L350-V529 HydrophobicContact CD1-CG2 3.38Å; L350-V529 HydrophobicContact CD2-CB 4.42Å; L350-V529 HydrophobicContact CG-CB 4.44Å; L350-V529 HydrophobicContact CG-CG2 4.46Å; F351-V529 PolarHBondContact O-N 2.84Å; F351-V529 VanDerWaalsContact O-N 3.1Å; R414-V529 HydrophobicContact CB-CG2 3.94Å; R414-V529 HydrophobicContact CG-CG2 4.41Å; T527-V529 HydrophobicContact CG2-CG2 4.26Å
530Y46.9Very low49.1Very low24 Ų2469.7 Ų69.79%0.09435%0.351CS..  trans-62.7134164-72.7-78.6000108Y375 Y413 A416 I486 S532Y375-Y530 HydrophobicContact CD1-CE1 4.15Å; Y375-Y530 HydrophobicContact CD2-CD1 4.37Å; Y375-Y530 AromaticContact CD2-CE1 3.84Å; Y375-Y530 HydrophobicContact CD2-CE1 3.84Å; Y375-Y530 HydrophobicContact CE1-CD1 4.46Å; Y375-Y530 HydrophobicContact CE1-CE1 4.07Å; Y375-Y530 AromaticContact CE2-CD1 3.89Å; Y375-Y530 HydrophobicContact CE2-CD1 3.89Å; Y375-Y530 AromaticContact CE2-CE1 3.79Å; Y375-Y530 HydrophobicContact CE2-CE1 3.79Å; Y375-Y530 HydrophobicContact CG-CE1 4.03Å; Y375-Y530 AromaticContact CZ-CD1 3.95Å; Y375-Y530 AromaticContact CZ-CE1 3.92Å; Y413-Y530 AromaticContact CD1-CE2 3.83Å; Y413-Y530 HydrophobicContact CD1-CE2 3.83Å; Y413-Y530 HydrophobicContact CE1-CE2 4.48Å; A416-Y530 HydrophobicContact CB-CD2 4.18Å; A416-Y530 HydrophobicContact CB-CE2 3.98Å; I486-Y530 WeakPolarHBondContact CD1-OH 3.1Å; I486-Y530 HydrophobicContact CG2-CE2 3.76Å; Y530-S532 PolarHBondContact O-N 3.24Å
531P35.4Very low47.7Very low59 Ų5964.7 Ų64.738%0.38334%0.337SS..  trans-52.8110.2169.4-18.427.1000107.6V352 S353 L533V352-P531 HydrophobicContact CG1-CG 4Å; S353-P531 WeakPolarHBondContact O-CG 3.1Å; P531-L533 PolarHBondContact O-N 2.86Å
532S34.1Very low46.6Very low62 Ų6267.3 Ų67.343%0.43434%0.339SS..  trans-69.188.4172.7-47.60000106.2Y530 R534Y530-S532 PolarHBondContact O-N 3.24Å; S532-R534 WeakPolarHBondContact CB-O 3.28Å; S532-R534 PolarHBondContact O-N 3.47Å
533L36.3Very low45.4Very low81 Ų8172 Ų7242%0.42436%0.364SS..SBendtrans-70.8-0.6164.8-66176.8000111.4P531 Y553 F582P531-L533 PolarHBondContact O-N 2.86Å; L533-Y553 WeakPolarHBondContact O-CE1 3.35Å; L533-Y553 VanDerWaalsContact O-CZ 3.24Å; L533-Y553 PolarHBondContact O-OH 3.1Å; L533-Y553 VanDerWaalsContact O-OH 3.06Å; L533-F582 HydrophobicContact CB-CD1 3.61Å; L533-F582 HydrophobicContact CB-CE1 3.82Å; L533-F582 HydrophobicContact CD1-CB 4Å; L533-F582 HydrophobicContact CD1-CD1 3.74Å; L533-F582 HydrophobicContact CD1-CG 4.21Å; L533-F582 HydrophobicContact CG-CD1 4.2Å
534R35.5Very low44.7Very low110 Ų11072.7 Ų72.742%0.41537%0.37SS..  trans-100.6109.5155.5-103.3-179.6170.6170.6-3.6109.1G490 S532G490-R534 PolarHBondContact O-NH1 3.11Å; S532-R534 WeakPolarHBondContact CB-O 3.28Å; S532-R534 PolarHBondContact O-N 3.47Å
535K38.1Very low43.8Very low129 Ų12972.3 Ų72.356%0.56138%0.376SS*.  trans-87.3122.8146.7-66.7-177.4-179.2175.20105.9H550K535-H550 WeakPolarHBondContact CB-CD2 3.37Å; K535-H550 WeakPolarHBondContact CB-NE2 3.12Å
536V42Very low43.1Very low120 Ų12077 Ų7773%0.72740%0.399SS*.  trans-47.1158.6170.6179.20000109.4K538 H550V536-K538 PolarHBondContact O-N 2.04Å; V536-H550 PolarHBondContact O-CD2 3.37Å; V536-H550 PolarHBondContact O-NE2 3.07Å
537C43.5Very low43.1Very low25 Ų2578 Ų7817%0.16941%0.406CS..  trans-30.9126.1170.9-51.80000111.5T539 F540 C547 Q548C537-T539 WeakPolarHBondContact CB-O 3.08Å; C537-T539 PolarHBondContact O-N 3.18Å; C537-F540 HydrophobicContact CB-CB 3.99Å; C537-C547 WeakPolarHBondContact CA-SG 3.34Å; C537-C547 HydrophobicContact CB-CB 4.03Å; C537-C547 WeakPolarHBondContact CB-SG 3.42Å; C537-C547 WeakPolarHBondContact SG-CB 3.35Å; C537-C547 CovalentContact SG-SG 2Å; C537-C547 PolarHBondContact SG-SG 3.44Å; C537-Q548 CarbonylContact C-O 3.06Å
538K53.9Low43.5Very low140 Ų14083.4 Ų83.461%0.60943%0.431SS*.SBendtrans-52.9-40.2168.9-176.1-175.7177.3-175.40109.7V536 Q548V536-K538 PolarHBondContact O-N 2.04Å; K538-Q548 HydrophobicContact CB-CB 4.43Å; K538-Q548 WeakPolarHBondContact CB-O 3.38Å; K538-Q548 PolarHBondContact N-O 3.01Å
539T46.2Very low44.2Very low75 Ų7584.7 Ų84.746%0.4644%0.439SS..EExtended strand (participates in β ladder)trans-147144.116854.20000109.5C537 Q548C537-T539 WeakPolarHBondContact CB-O 3.08Å; C537-T539 PolarHBondContact O-N 3.18Å; T539-Q548 PolarHBondContact O-N 3.37Å; T539-Q548 PolarHBondContact OG1-OE1 2.81Å
540F45.8Very low45.1Very low108 Ų10886.2 Ų86.247%0.47445%0.445SS..EExtended strand (participates in β ladder)trans-123.6133-179.5179.3-105.3000110.3C537 E542 C547C537-F540 HydrophobicContact CB-CB 3.99Å; F540-E542 HydrophobicContact CD1-CG 3.96Å; F540-E542 HydrophobicContact CE1-CB 4.47Å; F540-E542 HydrophobicContact CE1-CG 3.99Å; F540-C547 HydrophobicContact CD2-CB 4.32Å
541N41.5Very low46Very low65 Ų6593.5 Ų93.535%0.34848%0.484SS..  trans-100107.7177.4-178.8-12.5000110.2N543 N544 G545 E546N541-N543 PolarHBondContact O-N 2.9Å; N541-N543 PolarHBondContact OD1-N 2.89Å; N541-N543 VanDerWaalsContact OD1-N 3.15Å; N541-N544 WeakPolarHBondContact CB-OD1 3.37Å; N541-N544 PolarHBondContact ND2-ND2 2.85Å; N541-N544 PolarHBondContact ND2-OD1 3.02Å; N541-N544 VanDerWaalsContact ND2-OD1 3.15Å; N541-N544 PolarHBondContact O-OD1 3.35Å; N541-G545 VanDerWaalsContact O-CA 3.32Å; N541-G545 WeakPolarHBondContact O-CA 3.37Å; N541-G545 PolarHBondContact O-N 3.17Å; N541-E546 PolarHBondContact N-O 3.38Å
542E41.3Very low47.6Very low173 Ų17391.1 Ų91.181%0.80847%0.47SS*.THydrogen-bonded Turntrans-66.5-20.8-174.9-63.7-175162.900114.2F540F540-E542 HydrophobicContact CD1-CG 3.96Å; F540-E542 HydrophobicContact CE1-CB 4.47Å; F540-E542 HydrophobicContact CE1-CG 3.99Å
543N38.8Very low48.8Very low161 Ų16189.9 Ų89.986%0.86146%0.456SS*.THydrogen-bonded Turntrans-84.9-27.2-175.5-65.7-42.5000113.5N541N541-N543 PolarHBondContact O-N 2.9Å; N541-N543 PolarHBondContact OD1-N 2.89Å; N541-N543 VanDerWaalsContact OD1-N 3.15Å
544N48.2Very low50.1Low84 Ų8489 Ų8945%0.44946%0.455SS..THydrogen-bonded Turntrans-125.1-6.7-178.970.2-1.5000113.8N541 E546N541-N544 WeakPolarHBondContact CB-OD1 3.37Å; N541-N544 PolarHBondContact ND2-ND2 2.85Å; N541-N544 PolarHBondContact ND2-OD1 3.02Å; N541-N544 VanDerWaalsContact ND2-OD1 3.15Å; N541-N544 PolarHBondContact O-OD1 3.35Å; N544-E546 VanDerWaalsContact C-N 3.29Å; N544-E546 PolarHBondContact ND2-OE2 3.11Å; N544-E546 PolarHBondContact O-N 2.82Å; N544-E546 WeakPolarHBondContact OD1-CB 3.45Å; N544-E546 PolarHBondContact OD1-N 2.81Å
545G42.5Very low51.1Low28 Ų2885 Ų8529%0.28945%0.448SS..  trans74.911.9-178.700000114.7N541N541-G545 VanDerWaalsContact O-CA 3.32Å; N541-G545 WeakPolarHBondContact O-CA 3.37Å; N541-G545 PolarHBondContact O-N 3.17Å
546E45.9Very low51.9Low128 Ų12883.4 Ų83.460%0.59845%0.449SS*.  trans-76.9137.4179.1-74.4179161.300112.2N541 N544N541-E546 PolarHBondContact N-O 3.38Å; N544-E546 VanDerWaalsContact C-N 3.29Å; N544-E546 PolarHBondContact ND2-OE2 3.11Å; N544-E546 PolarHBondContact O-N 2.82Å; N544-E546 WeakPolarHBondContact OD1-CB 3.45Å; N544-E546 PolarHBondContact OD1-N 2.81Å
547C52.6Low52.2Low20 Ų2083.8 Ų83.814%0.13544%0.441CS..EExtended strand (participates in β ladder)trans-124.2125.3-173.5-178.70000108.8C537 F540 T556 C558C537-C547 WeakPolarHBondContact CA-SG 3.34Å; C537-C547 HydrophobicContact CB-CB 4.03Å; C537-C547 WeakPolarHBondContact CB-SG 3.42Å; C537-C547 WeakPolarHBondContact SG-CB 3.35Å; C537-C547 CovalentContact SG-SG 2Å; C537-C547 PolarHBondContact SG-SG 3.44Å; F540-C547 HydrophobicContact CD2-CB 4.32Å; C547-T556 WeakPolarHBondContact CB-O 3.45Å; C547-C558 PolarHBondContact SG-SG 3.36Å
548Q57.9Low52.7Low118 Ų11882.7 Ų82.755%0.55143%0.433SS*.EExtended strand (participates in β ladder)trans-85125.5169.1-75.8-174-8.200110.1C537 K538 T539C537-Q548 CarbonylContact C-O 3.06Å; K538-Q548 HydrophobicContact CB-CB 4.43Å; K538-Q548 WeakPolarHBondContact CB-O 3.38Å; K538-Q548 PolarHBondContact N-O 3.01Å; T539-Q548 PolarHBondContact O-N 3.37Å; T539-Q548 PolarHBondContact OG1-OE1 2.81Å
549C58.4Low52.7Low38 Ų3879 Ų7926%0.25742%0.421SS..PPolyproline II helixtrans-83.3153.4-176-57.50000113.9Y553 C558C549-Y553 WeakPolarHBondContact CB-O 3.44Å; C549-C558 WeakPolarHBondContact CA-SG 3.41Å; C549-C558 HydrophobicContact CB-CB 3.75Å; C549-C558 WeakPolarHBondContact CB-SG 2.99Å; C549-C558 PolarHBondContact N-SG 3.35Å; C549-C558 VanDerWaalsContact N-SG 3.41Å; C549-C558 WeakPolarHBondContact SG-CA 3.47Å; C549-C558 WeakPolarHBondContact SG-CB 3.04Å; C549-C558 CovalentContact SG-SG 2.03Å; C549-C558 PolarHBondContact SG-SG 3.01Å
550H61.3Low53.2Low63 Ų6379.9 Ų79.929%0.29242%0.421SS..PPolyproline II helixtrans-64.3155.2160-75.4-83.9000109.5K535 V536 G552 Y553K535-H550 WeakPolarHBondContact CB-CD2 3.37Å; K535-H550 WeakPolarHBondContact CB-NE2 3.12Å; V536-H550 PolarHBondContact O-CD2 3.37Å; V536-H550 PolarHBondContact O-NE2 3.07Å; H550-G552 PolarHBondContact O-N 3.41Å; H550-Y553 HydrophobicContact CB-CD2 4.04Å; H550-Y553 HydrophobicContact CB-CE2 4.46Å; H550-Y553 PolarHBondContact O-N 3.43Å
551L67Low53.6Low176 Ų17676.3 Ų76.392%0.92141%0.407SS*.THydrogen-bonded Turntrans-53.3135.2173.6-72.5162.2000109.7Y553L551-Y553 WeakPolarHBondContact O-CD2 3.41Å
552G68.3Low55.2Low9 Ų976.7 Ų76.79%0.09341%0.406CS..THydrogen-bonded Turntrans88.18.1-176.800000116H550 F562 E564H550-G552 PolarHBondContact O-N 3.41Å; G552-F562 VanDerWaalsContact C-CB 3.46Å; G552-F562 WeakPolarHBondContact O-CB 3.39Å; G552-F562 PolarHBondContact O-N 3.11Å; G552-E564 WeakPolarHBondContact CA-OE1 2.9Å
553Y59.8Low56.9Low36 Ų3672.3 Ų72.314%0.14139%0.385CS..EExtended strand (participates in β ladder)trans-134.7149.5-179.2-57.4-89.2000112.3L533 C549 H550 L551 I560 F582 G583L533-Y553 WeakPolarHBondContact O-CE1 3.35Å; L533-Y553 VanDerWaalsContact O-CZ 3.24Å; L533-Y553 PolarHBondContact O-OH 3.1Å; L533-Y553 VanDerWaalsContact O-OH 3.06Å; C549-Y553 WeakPolarHBondContact CB-O 3.44Å; H550-Y553 HydrophobicContact CB-CD2 4.04Å; H550-Y553 HydrophobicContact CB-CE2 4.46Å; H550-Y553 PolarHBondContact O-N 3.43Å; L551-Y553 WeakPolarHBondContact O-CD2 3.41Å; Y553-I560 WeakPolarHBondContact CA-O 3.08Å; Y553-F582 HydrophobicContact CE1-CD1 4.2Å; Y553-F582 AromaticContact CE1-CE1 3.87Å; Y553-F582 HydrophobicContact CE1-CE1 3.87Å; Y553-G583 WeakPolarHBondContact OH-CA 3.36Å
554T63Low59Low63 Ų6365.4 Ų65.439%0.38735%0.348SS..EExtended strand (participates in β ladder)trans-140176.6179.4-167.90000112.7C558 N559 I560T554-C558 WeakPolarHBondContact O-CA 3.1Å; T554-N559 PolarHBondContact O-N 2.96Å; T554-I560 HydrophobicContact CG2-CB 3.66Å; T554-I560 HydrophobicContact CG2-CG2 3.64Å; T554-I560 PolarHBondContact N-O 2.91Å; T554-I560 WeakPolarHBondContact O-CB 3.1Å; T554-I560 PolarHBondContact O-N 3.44Å; T554-I560 VanDerWaalsContact O-N 3.11Å
555G58.1Low60.8Low27 Ų2762.5 Ų62.528%0.27833%0.334SS..THydrogen-bonded Turntrans90.5166.8-178.600000114.6F557 C558G555-F557 PolarHBondContact O-N 3.3Å; G555-F557 VanDerWaalsContact O-N 3.13Å; G555-C558 PolarHBondContact O-N 3.14Å; G555-C558 VanDerWaalsContact O-N 3.12Å
556T53.1Low62.8Low95 Ų9567.7 Ų67.758%0.58335%0.349SS*.THydrogen-bonded Turntrans-60.4-23.6-17645.60000114.2C547C547-T556 WeakPolarHBondContact CB-O 3.45Å
557F50.2Low64.6Low128 Ų12867.9 Ų67.956%0.56135%0.35SS*.THydrogen-bonded Turntrans-12016.2178.3-55.6-70.4000113.1G555 N559G555-F557 PolarHBondContact O-N 3.3Å; G555-F557 VanDerWaalsContact O-N 3.13Å; F557-N559 VanDerWaalsContact C-N 3.27Å; F557-N559 PolarHBondContact O-N 2.91Å
558C52.9Low66.2Low1 Ų171.8 Ų71.81%0.00737%0.366CS..THydrogen-bonded Turntrans48.249.4-177.5-56.70000113C547 C549 T554 G555C547-C558 PolarHBondContact SG-SG 3.36Å; C549-C558 WeakPolarHBondContact CA-SG 3.41Å; C549-C558 HydrophobicContact CB-CB 3.75Å; C549-C558 WeakPolarHBondContact CB-SG 2.99Å; C549-C558 PolarHBondContact N-SG 3.35Å; C549-C558 VanDerWaalsContact N-SG 3.41Å; C549-C558 WeakPolarHBondContact SG-CA 3.47Å; C549-C558 WeakPolarHBondContact SG-CB 3.04Å; C549-C558 CovalentContact SG-SG 2.03Å; C549-C558 PolarHBondContact SG-SG 3.01Å; T554-C558 WeakPolarHBondContact O-CA 3.1Å; G555-C558 PolarHBondContact O-N 3.14Å; G555-C558 VanDerWaalsContact O-N 3.12Å
559N54.1Low67.4Low64 Ų6470.2 Ų70.234%0.34237%0.366SS..  trans-123.3-4-172.772.1-69.4000113.3T554 F557T554-N559 PolarHBondContact O-N 2.96Å; F557-N559 VanDerWaalsContact C-N 3.27Å; F557-N559 PolarHBondContact O-N 2.91Å
560I56.1Low68.8Low92 Ų9272.4 Ų72.447%0.47238%0.381SS..EExtended strand (participates in β ladder)trans-96.9129.3173.5-54.9175.4000105.6Y553 T554Y553-I560 WeakPolarHBondContact CA-O 3.08Å; T554-I560 HydrophobicContact CG2-CB 3.66Å; T554-I560 HydrophobicContact CG2-CG2 3.64Å; T554-I560 PolarHBondContact N-O 2.91Å; T554-I560 WeakPolarHBondContact O-CB 3.1Å; T554-I560 PolarHBondContact O-N 3.44Å; T554-I560 VanDerWaalsContact O-N 3.11Å
561D55.1Low70Confident33 Ų3370.5 Ų70.518%0.17637%0.373CS..EExtended strand (participates in β ladder)trans-66.2136.4173-167.825.7000110.2F582 G583D561-F582 HydrophobicContact CB-CD2 3.88Å; D561-F582 HydrophobicContact CB-CE2 3.92Å; D561-F582 HydrophobicContact CB-CG 4.49Å; D561-F582 WeakPolarHBondContact OD2-CA 3.12Å; D561-G583 WeakPolarHBondContact OD1-CA 3.34Å; D561-G583 PolarHBondContact OD1-N 2.96Å
562F73.9Confident71.1Confident74 Ų7462.2 Ų62.233%0.32533%0.33SS..  trans-90.6108.9174.5179.2-101000108.2G552 E564 E567G552-F562 VanDerWaalsContact C-CB 3.46Å; G552-F562 WeakPolarHBondContact O-CB 3.39Å; G552-F562 PolarHBondContact O-N 3.11Å; F562-E564 VanDerWaalsContact C-N 3.31Å; F562-E564 HydrophobicContact CD1-CG 3.73Å; F562-E564 HydrophobicContact CE1-CG 3.99Å; F562-E564 PolarHBondContact O-N 3.49Å; F562-E567 HydrophobicContact CE1-CB 4.25Å; F562-E567 HydrophobicContact CE1-CG 4.42Å; F562-E567 HydrophobicContact CE2-CB 4.45Å; F562-E567 HydrophobicContact CE2-CG 3.9Å; F562-E567 HydrophobicContact CZ-CB 3.75Å; F562-E567 HydrophobicContact CZ-CG 3.7Å
563E78.9Confident72.1Confident80 Ų8068 Ų6837%0.37436%0.355SS..  trans-71.680.1-176-58.6179145.100111.4C565 K566 E567 D580E563-C565 PolarHBondContact O-N 3.39Å; E563-K566 HydrophobicContact CB-CB 4.27Å; E563-K566 HydrophobicContact CB-CD 4.44Å; E563-K566 HydrophobicContact CB-CG 4.25Å; E563-K566 PolarHBondContact O-N 3.32Å; E563-K566 VanDerWaalsContact O-N 3.1Å; E563-K566 IonicContact OE1-NZ 2.68Å; E563-K566 PolarHBondContact OE1-NZ 3.2Å; E563-K566 WeakPolarHBondContact OE2-CD 3.26Å; E563-K566 WeakPolarHBondContact OE2-CE 3.05Å; E563-K566 IonicContact OE2-NZ 3.66Å; E563-K566 PolarHBondContact OE2-NZ 3.45Å; E563-E567 PolarHBondContact O-N 3.31Å; E563-E567 VanDerWaalsContact O-N 3.14Å; E563-D580 WeakPolarHBondContact CA-OD1 3.47Å
564E82.8Confident73.5Confident17 Ų1771.2 Ų71.28%0.07938%0.38CS..Hα-helixtrans-56.4-38-175.7-72.691.3178.800112.4G552 F562 K566 E567 Q568 L571 D580 S584 Y585G552-E564 WeakPolarHBondContact CA-OE1 2.9Å; F562-E564 VanDerWaalsContact C-N 3.31Å; F562-E564 HydrophobicContact CD1-CG 3.73Å; F562-E564 HydrophobicContact CE1-CG 3.99Å; F562-E564 PolarHBondContact O-N 3.49Å; E564-K566 VanDerWaalsContact C-N 3.25Å; E564-K566 PolarHBondContact O-N 3.43Å; E564-E567 PolarHBondContact O-N 3.39Å; E564-Q568 WeakPolarHBondContact O-CA 3.34Å; E564-Q568 WeakPolarHBondContact O-CB 3.42Å; E564-Q568 PolarHBondContact O-N 3.26Å; E564-L571 HydrophobicContact CB-CD2 4.04Å; E564-D580 PolarHBondContact N-OD1 3.39Å; E564-S584 WeakPolarHBondContact OE2-CA 2.99Å; E564-S584 VanDerWaalsContact OE2-O 3.07Å; E564-Y585 HydrophobicContact CB-CD1 3.84Å; E564-Y585 HydrophobicContact CB-CG 4.32Å; E564-Y585 HydrophobicContact CG-CD1 3.87Å; E564-Y585 HydrophobicContact CG-CE1 4.49Å
565C84.7Confident74.8Confident23 Ų2370.6 Ų70.616%0.15537%0.372CS..Hα-helixtrans-69.8-23.8-176.9-64.60000112.9E563 C578 I579 D580E563-C565 PolarHBondContact O-N 3.39Å; C565-C578 WeakPolarHBondContact CA-SG 3.17Å; C565-C578 HydrophobicContact CB-CB 3.77Å; C565-C578 WeakPolarHBondContact CB-SG 3.33Å; C565-C578 WeakPolarHBondContact SG-CB 3.36Å; C565-C578 CovalentContact SG-SG 2.04Å; C565-C578 PolarHBondContact SG-SG 3.36Å; C565-I579 PolarHBondContact SG-N 2.96Å; C565-D580 HydrophobicContact CB-CB 4.17Å; C565-D580 PolarHBondContact N-OD1 3.3Å; C565-D580 PolarHBondContact SG-N 2.9Å
566K85.5Confident76.4Confident137 Ų13770 Ų7060%0.59637%0.366SS*.Hα-helixtrans-84.8-41.2175-63.3-164.7-155.3155.90111.5E563 E564E563-K566 HydrophobicContact CB-CB 4.27Å; E563-K566 HydrophobicContact CB-CD 4.44Å; E563-K566 HydrophobicContact CB-CG 4.25Å; E563-K566 PolarHBondContact O-N 3.32Å; E563-K566 VanDerWaalsContact O-N 3.1Å; E563-K566 IonicContact OE1-NZ 2.68Å; E563-K566 PolarHBondContact OE1-NZ 3.2Å; E563-K566 WeakPolarHBondContact OE2-CD 3.26Å; E563-K566 WeakPolarHBondContact OE2-CE 3.05Å; E563-K566 IonicContact OE2-NZ 3.66Å; E563-K566 PolarHBondContact OE2-NZ 3.45Å; E564-K566 VanDerWaalsContact C-N 3.25Å; E564-K566 PolarHBondContact O-N 3.43Å
567E84Confident78.2Confident132 Ų13272.5 Ų72.562%0.61737%0.369SS*.Hα-helixtrans-75.9-29.4-179-65.4-64.4149.100112.5F562 E563 E564F562-E567 HydrophobicContact CE1-CB 4.25Å; F562-E567 HydrophobicContact CE1-CG 4.42Å; F562-E567 HydrophobicContact CE2-CB 4.45Å; F562-E567 HydrophobicContact CE2-CG 3.9Å; F562-E567 HydrophobicContact CZ-CB 3.75Å; F562-E567 HydrophobicContact CZ-CG 3.7Å; E563-E567 PolarHBondContact O-N 3.31Å; E563-E567 VanDerWaalsContact O-N 3.14Å; E564-E567 PolarHBondContact O-N 3.39Å
568Q85.5Confident79.9Confident102 Ų10267.7 Ų67.748%0.47735%0.351SS..  trans-129.577.3177.9-62.8-174.6-27.500111.6E564 S570 L571E564-Q568 WeakPolarHBondContact O-CA 3.34Å; E564-Q568 WeakPolarHBondContact O-CB 3.42Å; E564-Q568 PolarHBondContact O-N 3.26Å; Q568-S570 PolarHBondContact O-N 3.24Å; Q568-S570 VanDerWaalsContact O-N 3.12Å; Q568-L571 HydrophobicContact CB-CB 4.31Å; Q568-L571 HydrophobicContact CB-CD2 4.44Å; Q568-L571 VanDerWaalsContact O-CB 3.22Å; Q568-L571 WeakPolarHBondContact O-CB 3.3Å; Q568-L571 PolarHBondContact O-N 3.12Å
569P83.3Confident81.1Confident84 Ų8471.5 Ų71.555%0.54537%0.371SS..THydrogen-bonded Turntrans-62.7-23.1-176.5-24.434.7000115.1L571P569-L571 VanDerWaalsContact C-N 3.3Å; P569-L571 PolarHBondContact O-N 3.46Å
570S86.7Confident82Confident84 Ų8471 Ų7159%0.58737%0.367SS*.THydrogen-bonded Turntrans-84.72.2-178.262.60000114.2Q568 C572 Q573Q568-S570 PolarHBondContact O-N 3.24Å; Q568-S570 VanDerWaalsContact O-N 3.12Å; S570-C572 VanDerWaalsContact C-N 3.34Å; S570-C572 PolarHBondContact O-N 2.72Å; S570-Q573 PolarHBondContact O-N 2.96Å; S570-Q573 VanDerWaalsContact O-N 3.12Å
571L87Confident82.1Confident24 Ų2470.1 Ų70.113%0.12636%0.363CS..THydrogen-bonded Turntrans-63.1-35.1-165.4-167.259.3000114.7E564 Q568 P569 Y585 N597E564-L571 HydrophobicContact CB-CD2 4.04Å; Q568-L571 HydrophobicContact CB-CB 4.31Å; Q568-L571 HydrophobicContact CB-CD2 4.44Å; Q568-L571 VanDerWaalsContact O-CB 3.22Å; Q568-L571 WeakPolarHBondContact O-CB 3.3Å; Q568-L571 PolarHBondContact O-N 3.12Å; P569-L571 VanDerWaalsContact C-N 3.3Å; P569-L571 PolarHBondContact O-N 3.46Å; L571-Y585 HydrophobicContact CD1-CE1 4.39Å; L571-Y585 HydrophobicContact CD1-CE2 4.25Å; L571-Y585 WeakPolarHBondContact CD1-OH 3.38Å; L571-Y585 HydrophobicContact CD2-CD1 3.48Å; L571-Y585 VanDerWaalsContact CD2-CD1 3.48Å; L571-Y585 HydrophobicContact CD2-CD2 3.51Å; L571-Y585 HydrophobicContact CD2-CE1 3.36Å; L571-Y585 HydrophobicContact CD2-CE2 3.37Å; L571-Y585 HydrophobicContact CD2-CG 3.55Å; L571-Y585 HydrophobicContact CG-CD2 3.97Å; L571-Y585 HydrophobicContact CG-CE1 4.07Å; L571-Y585 HydrophobicContact CG-CE2 3.42Å; L571-Y585 VanDerWaalsContact CG-CE2 3.42Å; L571-Y585 HydrophobicContact CG-CG 4.48Å; L571-Y585 VanDerWaalsContact CG-CZ 3.45Å; L571-N597 WeakPolarHBondContact O-CB 3.2Å; L571-N597 PolarHBondContact O-ND2 3.3Å
572C89.8Confident82.1Confident1 Ų172.6 Ų72.61%0.00737%0.372CS..THydrogen-bonded Turntrans-107.33.4175.1-50.80000112.9S570 G576 C578 C587S570-C572 VanDerWaalsContact C-N 3.34Å; S570-C572 PolarHBondContact O-N 2.72Å; C572-G576 CarbonylContact O-C 3.5Å; C572-G576 VanDerWaalsContact O-CA 3.25Å; C572-G576 WeakPolarHBondContact O-CA 3.23Å; C572-G576 PolarHBondContact O-N 2.71Å; C572-C578 HydrophobicContact CB-CB 4.23Å; C572-C578 WeakPolarHBondContact SG-CA 3.34Å; C572-C578 WeakPolarHBondContact SG-CB 3.44Å; C572-C587 HydrophobicContact CB-CB 3.61Å; C572-C587 WeakPolarHBondContact CB-SG 3.08Å; C572-C587 WeakPolarHBondContact SG-CA 3.16Å; C572-C587 WeakPolarHBondContact SG-CB 3.24Å; C572-C587 CovalentContact SG-SG 2.01Å; C572-C587 PolarHBondContact SG-SG 3.18Å
573Q90Very high81.4Confident132 Ų13269.5 Ų69.562%0.61736%0.362SS*.  trans-85.1149.3-175.8-71.9-167.1-12.800111S570S570-Q573 PolarHBondContact O-N 2.96Å; S570-Q573 VanDerWaalsContact O-N 3.12Å
574P89.9Confident80.9Confident102 Ų10268.2 Ų68.266%0.66236%0.361SS*.SBendcis-91.3-9.8633.5-31.5000115G576P574-G576 PolarHBondContact O-N 2.9Å
575H90.4Very high80.6Confident50 Ų5070 Ų7023%0.23137%0.368CS..SBendtrans-101.930.1-167.2-56.7-63.3000114.5C589 D590 W593 C598H575-C589 WeakPolarHBondContact O-CA 3.25Å; H575-D590 VanDerWaalsContact CA-OD2 3.32Å; H575-D590 WeakPolarHBondContact CA-OD2 3.34Å; H575-D590 PolarHBondContact O-N 2.77Å; H575-W593 HydrophobicContact CB-CB 4.13Å; H575-W593 HydrophobicContact CB-CD2 3.49Å; H575-W593 VanDerWaalsContact CB-CD2 3.49Å; H575-W593 HydrophobicContact CB-CE3 4.01Å; H575-W593 HydrophobicContact CB-CG 3.5Å; H575-W593 AromaticContact CD2-CD2 3.59Å; H575-W593 AromaticContact CD2-CE2 3.45Å; H575-W593 VanDerWaalsContact CD2-CE2 3.45Å; H575-W593 AromaticContact CD2-CE3 3.55Å; H575-W593 AromaticContact CD2-CH2 3.27Å; H575-W593 WeakPolarHBondContact CD2-CH2 3.36Å; H575-W593 AromaticContact CD2-CZ2 3.32Å; H575-W593 WeakPolarHBondContact CD2-CZ2 3.41Å; H575-W593 AromaticContact CD2-CZ3 3.39Å; H575-W593 WeakPolarHBondContact CD2-CZ3 3.44Å; H575-W593 AromaticContact CE1-CE2 3.63Å; H575-W593 AromaticContact CE1-CH2 3.86Å; H575-W593 AromaticContact CE1-CZ2 3.28Å; H575-W593 WeakPolarHBondContact CE1-CZ2 3.19Å; H575-W593 AromaticContact CE1-NE1 4Å; H575-W593 AromaticContact CG-CD1 3.98Å; H575-W593 AromaticContact CG-CD2 3.42Å; H575-W593 VanDerWaalsContact CG-CD2 3.42Å; H575-W593 AromaticContact CG-CE2 3.26Å; H575-W593 AromaticContact CG-CE3 3.85Å; H575-W593 AromaticContact CG-CG 3.92Å; H575-W593 AromaticContact CG-CZ2 3.6Å; H575-W593 AromaticContact CG-NE1 3.6Å; H575-W593 AromaticContact ND1-CE2 3.39Å; H575-W593 AromaticContact ND1-CZ2 3.58Å; H575-W593 AromaticContact ND1-NE1 3.45Å; H575-W593 PolarHBondContact ND1-NE1 2.65Å; H575-W593 AromaticContact NE2-CE2 3.73Å; H575-W593 AromaticContact NE2-CH2 3.23Å; H575-W593 WeakPolarHBondContact NE2-CH2 3.02Å; H575-W593 AromaticContact NE2-CZ2 3.17Å; H575-W593 WeakPolarHBondContact NE2-CZ2 3Å; H575-W593 AromaticContact NE2-CZ3 3.85Å; H575-C598 HydrophobicContact CB-CB 4.3Å; H575-C598 VanDerWaalsContact O-CB 3.31Å; H575-C598 WeakPolarHBondContact O-CB 3.4Å
576G90.4Very high80.2Confident14 Ų1473.5 Ų73.514%0.14438%0.384CS..EExtended strand (participates in β ladder)trans-172.4160.3-177.200000114.4C572 P574 H588C572-G576 CarbonylContact O-C 3.5Å; C572-G576 VanDerWaalsContact O-CA 3.25Å; C572-G576 WeakPolarHBondContact O-CA 3.23Å; C572-G576 PolarHBondContact O-N 2.71Å; P574-G576 PolarHBondContact O-N 2.9Å; G576-H588 CarbonylContact C-O 3.47Å; G576-H588 WeakPolarHBondContact CA-O 3.29Å
577K90.3Very high80Confident148 Ų14867.7 Ų67.764%0.64336%0.361SS*.EExtended strand (participates in β ladder)trans-105.9122.7176.3-173.9177.4178.8-177.70110H588K577-H588 PolarHBondContact N-O 2.77Å; K577-H588 PolarHBondContact O-N 3.21Å
578C86.5Confident80Confident28 Ų2867.8 Ų67.819%0.18936%0.361CS..EExtended strand (participates in β ladder)trans-72.2126.6174.1-162.30000110.5C565 C572C565-C578 WeakPolarHBondContact CA-SG 3.17Å; C565-C578 HydrophobicContact CB-CB 3.77Å; C565-C578 WeakPolarHBondContact CB-SG 3.33Å; C565-C578 WeakPolarHBondContact SG-CB 3.36Å; C565-C578 CovalentContact SG-SG 2.04Å; C565-C578 PolarHBondContact SG-SG 3.36Å; C572-C578 HydrophobicContact CB-CB 4.23Å; C572-C578 WeakPolarHBondContact SG-CA 3.34Å; C572-C578 WeakPolarHBondContact SG-CB 3.44Å
579I78.3Confident80.1Confident81 Ų8164.3 Ų64.342%0.41535%0.347SS..EExtended strand (participates in β ladder)trans-118.4117.3171.9-56.2172.7000107C565 I581 Y585 I586 H588C565-I579 PolarHBondContact SG-N 2.96Å; I579-I581 HydrophobicContact CG2-CG2 4.46Å; I579-Y585 WeakPolarHBondContact O-CA 3.04Å; I579-I586 HydrophobicContact CB-CG2 3.9Å; I579-I586 HydrophobicContact CG2-CG2 4.4Å; I579-I586 PolarHBondContact N-O 3.37Å; I579-I586 PolarHBondContact O-N 3.02Å; I579-H588 HydrophobicContact CD1-CB 4.3Å
580D72.9Confident80.4Confident52 Ų5263.9 Ų63.928%0.27834%0.34SS..EExtended strand (participates in β ladder)trans-70.7128.5177.3-153.271.1000108.8E563 E564 C565E563-D580 WeakPolarHBondContact CA-OD1 3.47Å; E564-D580 PolarHBondContact N-OD1 3.39Å; C565-D580 HydrophobicContact CB-CB 4.17Å; C565-D580 PolarHBondContact N-OD1 3.3Å; C565-D580 PolarHBondContact SG-N 2.9Å
581I58.8Low80.3Confident75 Ų7565.6 Ų65.639%0.38535%0.35SS..EExtended strand (participates in β ladder)trans-128157.8176.562.4169.7000108.9I579 G583 S584 I586I579-I581 HydrophobicContact CG2-CG2 4.46Å; I581-G583 PolarHBondContact O-N 3.32Å; I581-S584 CarbonylContact C-O 3.55Å; I581-S584 VanDerWaalsContact CG1-C 3.46Å; I581-S584 WeakPolarHBondContact CG1-O 3.41Å; I581-S584 PolarHBondContact N-O 2.95Å; I581-S584 CarbonylContact O-C 3.35Å; I581-S584 PolarHBondContact O-N 2.79Å; I581-I586 HydrophobicContact CG2-CG2 4.04Å
582F55.1Low80.2Confident84 Ų8464.9 Ų64.937%0.36835%0.348SS..THydrogen-bonded Turntrans-64.8113.4-175.1-165.5-79.7000112.1L533 Y553 D561L533-F582 HydrophobicContact CB-CD1 3.61Å; L533-F582 HydrophobicContact CB-CE1 3.82Å; L533-F582 HydrophobicContact CD1-CB 4Å; L533-F582 HydrophobicContact CD1-CD1 3.74Å; L533-F582 HydrophobicContact CD1-CG 4.21Å; L533-F582 HydrophobicContact CG-CD1 4.2Å; Y553-F582 HydrophobicContact CE1-CD1 4.2Å; Y553-F582 AromaticContact CE1-CE1 3.87Å; Y553-F582 HydrophobicContact CE1-CE1 3.87Å; D561-F582 HydrophobicContact CB-CD2 3.88Å; D561-F582 HydrophobicContact CB-CE2 3.92Å; D561-F582 HydrophobicContact CB-CG 4.49Å; D561-F582 WeakPolarHBondContact OD2-CA 3.12Å
583G57.9Low80.2Confident10 Ų1066.4 Ų66.410%0.10335%0.354CS..THydrogen-bonded Turntrans87.94.7-179.500000115.9Y553 D561 I581Y553-G583 WeakPolarHBondContact OH-CA 3.36Å; D561-G583 WeakPolarHBondContact OD1-CA 3.34Å; D561-G583 PolarHBondContact OD1-N 2.96Å; I581-G583 PolarHBondContact O-N 3.32Å
584S69.9Low79.9Confident52 Ų5263.2 Ų63.236%0.36434%0.343SS..EExtended strand (participates in β ladder)trans-171.7-167.5-178.7-153.70000112.4E564 I581E564-S584 WeakPolarHBondContact OE2-CA 2.99Å; E564-S584 VanDerWaalsContact OE2-O 3.07Å; I581-S584 CarbonylContact C-O 3.55Å; I581-S584 VanDerWaalsContact CG1-C 3.46Å; I581-S584 WeakPolarHBondContact CG1-O 3.41Å; I581-S584 PolarHBondContact N-O 2.95Å; I581-S584 CarbonylContact O-C 3.35Å; I581-S584 PolarHBondContact O-N 2.79Å
585Y76.2Confident79.6Confident56 Ų5659.7 Ų59.722%0.2233%0.326CS..EExtended strand (participates in β ladder)trans-132.5156.8170.664.2-77.9000109.8E564 L571 I579 N597E564-Y585 HydrophobicContact CB-CD1 3.84Å; E564-Y585 HydrophobicContact CB-CG 4.32Å; E564-Y585 HydrophobicContact CG-CD1 3.87Å; E564-Y585 HydrophobicContact CG-CE1 4.49Å; L571-Y585 HydrophobicContact CD1-CE1 4.39Å; L571-Y585 HydrophobicContact CD1-CE2 4.25Å; L571-Y585 WeakPolarHBondContact CD1-OH 3.38Å; L571-Y585 HydrophobicContact CD2-CD1 3.48Å; L571-Y585 VanDerWaalsContact CD2-CD1 3.48Å; L571-Y585 HydrophobicContact CD2-CD2 3.51Å; L571-Y585 HydrophobicContact CD2-CE1 3.36Å; L571-Y585 HydrophobicContact CD2-CE2 3.37Å; L571-Y585 HydrophobicContact CD2-CG 3.55Å; L571-Y585 HydrophobicContact CG-CD2 3.97Å; L571-Y585 HydrophobicContact CG-CE1 4.07Å; L571-Y585 HydrophobicContact CG-CE2 3.42Å; L571-Y585 VanDerWaalsContact CG-CE2 3.42Å; L571-Y585 HydrophobicContact CG-CG 4.48Å; L571-Y585 VanDerWaalsContact CG-CZ 3.45Å; I579-Y585 WeakPolarHBondContact O-CA 3.04Å; Y585-N597 PolarHBondContact OH-ND2 3.41Å; Y585-N597 PolarHBondContact OH-OD1 2.79Å
586I75.2Confident79.2Confident96 Ų9661.4 Ų61.449%0.49234%0.343SS..EExtended strand (participates in β ladder)trans-122.4136.4166.2-167168.1000109.2I579 I581I579-I586 HydrophobicContact CB-CG2 3.9Å; I579-I586 HydrophobicContact CG2-CG2 4.4Å; I579-I586 PolarHBondContact N-O 3.37Å; I579-I586 PolarHBondContact O-N 3.02Å; I581-I586 HydrophobicContact CG2-CG2 4.04Å
587C82Confident79Confident15 Ų1562.8 Ų62.810%0.10135%0.347CS..EExtended strand (participates in β ladder)trans-92.9123.4171.9-60.40000109.7C572 C589 S596 C598C572-C587 HydrophobicContact CB-CB 3.61Å; C572-C587 WeakPolarHBondContact CB-SG 3.08Å; C572-C587 WeakPolarHBondContact SG-CA 3.16Å; C572-C587 WeakPolarHBondContact SG-CB 3.24Å; C572-C587 CovalentContact SG-SG 2.01Å; C572-C587 PolarHBondContact SG-SG 3.18Å; C587-C589 PolarHBondContact O-N 3.17Å; C587-S596 PolarHBondContact SG-O 2.95Å; C587-C598 WeakPolarHBondContact CB-SG 3.21Å
588H84.1Confident78.9Confident134 Ų13455.8 Ų55.862%0.6232%0.317SS*.EExtended strand (participates in β ladder)trans-83107.5162.6-171.264.5000108.1G576 K577 I579G576-H588 CarbonylContact C-O 3.47Å; G576-H588 WeakPolarHBondContact CA-O 3.29Å; K577-H588 PolarHBondContact N-O 2.77Å; K577-H588 PolarHBondContact O-N 3.21Å; I579-H588 HydrophobicContact CD1-CB 4.3Å
589C87Confident79Confident28 Ų2859 Ų5919%0.18933%0.329CS..EExtended strand (participates in β ladder)trans-77.2144.2-178.3-55.80000111.9H575 C587 W593 C598H575-C589 WeakPolarHBondContact O-CA 3.25Å; C587-C589 PolarHBondContact O-N 3.17Å; C589-W593 HydrophobicContact CB-CB 4.06Å; C589-W593 WeakPolarHBondContact CB-O 3.17Å; C589-C598 WeakPolarHBondContact CA-SG 3.44Å; C589-C598 HydrophobicContact CB-CB 3.71Å; C589-C598 WeakPolarHBondContact CB-SG 3.09Å; C589-C598 WeakPolarHBondContact SG-CA 3.03Å; C589-C598 WeakPolarHBondContact SG-CB 3.36Å; C589-C598 CovalentContact SG-SG 2.04Å; C589-C598 PolarHBondContact SG-SG 2.9Å
590D89.3Confident79.4Confident75 Ų7560.9 Ų60.940%0.40133%0.334SS..PPolyproline II helixtrans-59.8152.2168.2-67-27.1000109.5H575 G592 W593H575-D590 VanDerWaalsContact CA-OD2 3.32Å; H575-D590 WeakPolarHBondContact CA-OD2 3.34Å; H575-D590 PolarHBondContact O-N 2.77Å; D590-G592 PolarHBondContact O-N 3.13Å; D590-W593 PolarHBondContact O-N 3.05Å; D590-W593 VanDerWaalsContact O-N 3.09Å
591P85.9Confident80.2Confident121 Ų12160.5 Ų60.579%0.78633%0.332SS*.THydrogen-bonded Turntrans-51.2134173.9-25.234.2000111.3
592G84.7Confident81.6Confident9 Ų960.3 Ų60.39%0.09333%0.332CS..THydrogen-bonded Turntrans89.42.1-176.500000114.9D590 L602D590-G592 PolarHBondContact O-N 3.13Å; G592-L602 VanDerWaalsContact O-CB 3.22Å; G592-L602 WeakPolarHBondContact O-CB 3.43Å; G592-L602 PolarHBondContact O-N 3.39Å
593W89.5Confident83.1Confident32 Ų3258.1 Ų58.112%0.12132%0.324CS..EExtended strand (participates in β ladder)trans-122.3147.2179-63.984.4000112.6H575 C589 D590 C598 K600 D601 D622H575-W593 HydrophobicContact CB-CB 4.13Å; H575-W593 HydrophobicContact CB-CD2 3.49Å; H575-W593 VanDerWaalsContact CB-CD2 3.49Å; H575-W593 HydrophobicContact CB-CE3 4.01Å; H575-W593 HydrophobicContact CB-CG 3.5Å; H575-W593 AromaticContact CD2-CD2 3.59Å; H575-W593 AromaticContact CD2-CE2 3.45Å; H575-W593 VanDerWaalsContact CD2-CE2 3.45Å; H575-W593 AromaticContact CD2-CE3 3.55Å; H575-W593 AromaticContact CD2-CH2 3.27Å; H575-W593 WeakPolarHBondContact CD2-CH2 3.36Å; H575-W593 AromaticContact CD2-CZ2 3.32Å; H575-W593 WeakPolarHBondContact CD2-CZ2 3.41Å; H575-W593 AromaticContact CD2-CZ3 3.39Å; H575-W593 WeakPolarHBondContact CD2-CZ3 3.44Å; H575-W593 AromaticContact CE1-CE2 3.63Å; H575-W593 AromaticContact CE1-CH2 3.86Å; H575-W593 AromaticContact CE1-CZ2 3.28Å; H575-W593 WeakPolarHBondContact CE1-CZ2 3.19Å; H575-W593 AromaticContact CE1-NE1 4Å; H575-W593 AromaticContact CG-CD1 3.98Å; H575-W593 AromaticContact CG-CD2 3.42Å; H575-W593 VanDerWaalsContact CG-CD2 3.42Å; H575-W593 AromaticContact CG-CE2 3.26Å; H575-W593 AromaticContact CG-CE3 3.85Å; H575-W593 AromaticContact CG-CG 3.92Å; H575-W593 AromaticContact CG-CZ2 3.6Å; H575-W593 AromaticContact CG-NE1 3.6Å; H575-W593 AromaticContact ND1-CE2 3.39Å; H575-W593 AromaticContact ND1-CZ2 3.58Å; H575-W593 AromaticContact ND1-NE1 3.45Å; H575-W593 PolarHBondContact ND1-NE1 2.65Å; H575-W593 AromaticContact NE2-CE2 3.73Å; H575-W593 AromaticContact NE2-CH2 3.23Å; H575-W593 WeakPolarHBondContact NE2-CH2 3.02Å; H575-W593 AromaticContact NE2-CZ2 3.17Å; H575-W593 WeakPolarHBondContact NE2-CZ2 3Å; H575-W593 AromaticContact NE2-CZ3 3.85Å; C589-W593 HydrophobicContact CB-CB 4.06Å; C589-W593 WeakPolarHBondContact CB-O 3.17Å; D590-W593 PolarHBondContact O-N 3.05Å; D590-W593 VanDerWaalsContact O-N 3.09Å; W593-C598 HydrophobicContact CB-CB 4.39Å; W593-K600 CarbonylContact C-O 3.5Å; W593-K600 WeakPolarHBondContact CA-O 3.32Å; W593-D601 HydrophobicContact CZ3-CB 4.36Å; W593-D622 WeakPolarHBondContact CH2-OD1 3.15Å; W593-D622 WeakPolarHBondContact CH2-OD2 3.4Å
594T84Confident84.6Confident66 Ų6658.9 Ų58.941%0.40533%0.325SS..EExtended strand (participates in β ladder)trans-143179.8179-163.90000111C598 E599 K600 L602T594-C598 CarbonylContact O-C 3.5Å; T594-C598 WeakPolarHBondContact O-CA 3.39Å; T594-E599 PolarHBondContact O-N 3.04Å; T594-K600 HydrophobicContact CG2-CB 3.77Å; T594-K600 PolarHBondContact N-O 3.11Å; T594-K600 WeakPolarHBondContact O-CB 3.38Å; T594-K600 PolarHBondContact O-N 2.86Å; T594-K600 VanDerWaalsContact O-O 3.12Å; T594-L602 HydrophobicContact CG2-CD1 4.42Å
595G82.2Confident85.4Confident28 Ų2858.6 Ų58.629%0.28932%0.322SS..SBendtrans102.1171.9-171.600000112.6N597G595-N597 PolarHBondContact O-N 3.34Å
596S82.3Confident85.9Confident86 Ų8663.9 Ų63.960%0.60135%0.346SS*.SBendtrans-71.2-27.3-179.958.30000111.8C587 E599C587-S596 PolarHBondContact SG-O 2.95Å; S596-E599 PolarHBondContact N-OE2 2.84Å
597N86.2Confident86Confident42 Ų4262.4 Ų62.423%0.22535%0.345CS..SBendtrans-120.413.4-173.9-65.927.4000112L571 Y585 G595 E599L571-N597 WeakPolarHBondContact O-CB 3.2Å; L571-N597 PolarHBondContact O-ND2 3.3Å; Y585-N597 PolarHBondContact OH-ND2 3.41Å; Y585-N597 PolarHBondContact OH-OD1 2.79Å; G595-N597 PolarHBondContact O-N 3.34Å; N597-E599 VanDerWaalsContact CA-OE2 3.31Å; N597-E599 WeakPolarHBondContact CA-OE2 3.48Å; N597-E599 WeakPolarHBondContact CB-OE2 3.08Å; N597-E599 PolarHBondContact N-OE2 2.99Å; N597-E599 PolarHBondContact O-N 3.28Å
598C89.6Confident85.7Confident2 Ų265.5 Ų65.51%0.01438%0.379CS..SBendtrans59.433.5-174.2-46.30000113.1H575 C587 C589 W593 T594H575-C598 HydrophobicContact CB-CB 4.3Å; H575-C598 VanDerWaalsContact O-CB 3.31Å; H575-C598 WeakPolarHBondContact O-CB 3.4Å; C587-C598 WeakPolarHBondContact CB-SG 3.21Å; C589-C598 WeakPolarHBondContact CA-SG 3.44Å; C589-C598 HydrophobicContact CB-CB 3.71Å; C589-C598 WeakPolarHBondContact CB-SG 3.09Å; C589-C598 WeakPolarHBondContact SG-CA 3.03Å; C589-C598 WeakPolarHBondContact SG-CB 3.36Å; C589-C598 CovalentContact SG-SG 2.04Å; C589-C598 PolarHBondContact SG-SG 2.9Å; W593-C598 HydrophobicContact CB-CB 4.39Å; T594-C598 CarbonylContact O-C 3.5Å; T594-C598 WeakPolarHBondContact O-CA 3.39Å
599E88.1Confident85.4Confident94 Ų9466.6 Ų66.644%0.43938%0.384SS..  trans-89.7-12.2-176.476.6-69.8170.800113.9T594 S596 N597T594-E599 PolarHBondContact O-N 3.04Å; S596-E599 PolarHBondContact N-OE2 2.84Å; N597-E599 VanDerWaalsContact CA-OE2 3.31Å; N597-E599 WeakPolarHBondContact CA-OE2 3.48Å; N597-E599 WeakPolarHBondContact CB-OE2 3.08Å; N597-E599 PolarHBondContact N-OE2 2.99Å; N597-E599 PolarHBondContact O-N 3.28Å
600K86.8Confident85.2Confident121 Ų12169.9 Ų69.953%0.52640%0.404SS..EExtended strand (participates in β ladder)trans-108.4126-176.7-61.2175.9-175167.40109.7W593 T594W593-K600 CarbonylContact C-O 3.5Å; W593-K600 WeakPolarHBondContact CA-O 3.32Å; T594-K600 HydrophobicContact CG2-CB 3.77Å; T594-K600 PolarHBondContact N-O 3.11Å; T594-K600 WeakPolarHBondContact O-CB 3.38Å; T594-K600 PolarHBondContact O-N 2.86Å; T594-K600 VanDerWaalsContact O-O 3.12Å
601D89.5Confident85.1Confident45 Ų4567.2 Ų67.224%0.24139%0.39CS..EExtended strand (participates in β ladder)trans-63.3133.2166.5176.352.5000110.8W593 D603 N620 G623W593-D601 HydrophobicContact CZ3-CB 4.36Å; D601-D603 PolarHBondContact O-N 3.39Å; D601-N620 PolarHBondContact OD2-ND2 3.42Å; D601-G623 WeakPolarHBondContact OD1-CA 3.43Å; D601-G623 PolarHBondContact OD1-N 2.84Å
602L87.7Confident85.3Confident71 Ų7162 Ų6237%0.37236%0.356SS..  trans-86.4104178.9178.468.4000109.2G592 T594 E604G592-L602 VanDerWaalsContact O-CB 3.22Å; G592-L602 WeakPolarHBondContact O-CB 3.43Å; G592-L602 PolarHBondContact O-N 3.39Å; T594-L602 HydrophobicContact CG2-CD1 4.42Å; L602-E604 HydrophobicContact CD2-CG 4.42Å; L602-E604 HydrophobicContact CG-CG 4.44Å; L602-E604 PolarHBondContact O-N 3.48Å; L602-E604 VanDerWaalsContact O-OE2 3.1Å
603D87.6Confident85.5Confident37 Ų3764 Ų6420%0.19836%0.362CS..  trans-69.991.2176.2-171.9-20.3000111.3D601 C605 K606 S607 N620D601-D603 PolarHBondContact O-N 3.39Å; D603-C605 PolarHBondContact O-N 3.12Å; D603-C605 VanDerWaalsContact OD1-CB 3.27Å; D603-C605 WeakPolarHBondContact OD1-CB 3.23Å; D603-C605 PolarHBondContact OD1-N 2.64Å; D603-K606 HydrophobicContact CB-CB 4.36Å; D603-K606 PolarHBondContact O-N 3.04Å; D603-K606 PolarHBondContact OD1-N 3.48Å; D603-K606 VanDerWaalsContact OD2-CD 3.29Å; D603-K606 WeakPolarHBondContact OD2-CD 3.34Å; D603-K606 VanDerWaalsContact OD2-CE 3.28Å; D603-K606 WeakPolarHBondContact OD2-CE 3.2Å; D603-K606 WeakPolarHBondContact OD2-CG 3.27Å; D603-K606 IonicContact OD2-NZ 3.63Å; D603-K606 PolarHBondContact OD2-NZ 2.94Å; D603-S607 PolarHBondContact O-N 2.93Å; D603-N620 WeakPolarHBondContact CA-OD1 3.39Å
604E87.9Confident85.4Confident26 Ų2665.9 Ų65.912%0.12138%0.375CS..G310 helixtrans-65.4-24.4-176.7-5697.2152.700111.8L602 K606 S607 V611 N620 Y625L602-E604 HydrophobicContact CD2-CG 4.42Å; L602-E604 HydrophobicContact CG-CG 4.44Å; L602-E604 PolarHBondContact O-N 3.48Å; L602-E604 VanDerWaalsContact O-OE2 3.1Å; E604-K606 PolarHBondContact O-N 3.49Å; E604-S607 WeakPolarHBondContact O-CB 3.44Å; E604-S607 PolarHBondContact O-N 2.81Å; E604-S607 PolarHBondContact O-OG 2.71Å; E604-V611 HydrophobicContact CB-CG2 4.15Å; E604-V611 WeakPolarHBondContact O-CG2 3.27Å; E604-N620 PolarHBondContact OE2-OD1 2.84Å; E604-Y625 HydrophobicContact CB-CD1 3.93Å; E604-Y625 HydrophobicContact CB-CG 4.48Å; E604-Y625 HydrophobicContact CG-CD1 4.01Å; E604-Y625 PolarHBondContact OE2-N 3.25Å
605C88Confident85.4Confident46 Ų4665.7 Ų65.731%0.31139%0.386SS..G310 helixtrans-67.2-17.8174.9-51.80000112.9D603 C618 N620D603-C605 PolarHBondContact O-N 3.12Å; D603-C605 VanDerWaalsContact OD1-CB 3.27Å; D603-C605 WeakPolarHBondContact OD1-CB 3.23Å; D603-C605 PolarHBondContact OD1-N 2.64Å; C605-C618 VanDerWaalsContact CA-SG 3.51Å; C605-C618 HydrophobicContact CB-CB 3.72Å; C605-C618 WeakPolarHBondContact CB-SG 3.34Å; C605-C618 WeakPolarHBondContact SG-CB 3.45Å; C605-C618 CovalentContact SG-SG 2.04Å; C605-C618 PolarHBondContact SG-SG 3.22Å; C605-N620 PolarHBondContact SG-N 3.39Å
606K86Confident85.7Confident167 Ų16765 Ų6573%0.72638%0.379SS*.G310 helixtrans-107.6-0175.9-66.8-174.2-173.4119.40114.1D603 E604 G608D603-K606 HydrophobicContact CB-CB 4.36Å; D603-K606 PolarHBondContact O-N 3.04Å; D603-K606 PolarHBondContact OD1-N 3.48Å; D603-K606 VanDerWaalsContact OD2-CD 3.29Å; D603-K606 WeakPolarHBondContact OD2-CD 3.34Å; D603-K606 VanDerWaalsContact OD2-CE 3.28Å; D603-K606 WeakPolarHBondContact OD2-CE 3.2Å; D603-K606 WeakPolarHBondContact OD2-CG 3.27Å; D603-K606 IonicContact OD2-NZ 3.63Å; D603-K606 PolarHBondContact OD2-NZ 2.94Å; E604-K606 PolarHBondContact O-N 3.49Å; K606-G608 PolarHBondContact O-N 3.47Å; K606-G608 VanDerWaalsContact O-N 3.1Å
607S78.3Confident86.1Confident66 Ų6665.2 Ų65.246%0.46238%0.377SS..SBendtrans-66.9-8.7-176.166.50000114.9D603 E604 E609D603-S607 PolarHBondContact O-N 2.93Å; E604-S607 WeakPolarHBondContact O-CB 3.44Å; E604-S607 PolarHBondContact O-N 2.81Å; E604-S607 PolarHBondContact O-OG 2.71Å; S607-E609 PolarHBondContact O-N 2.94Å
608G74.9Confident86.4Confident80 Ų8065 Ų6583%0.82538%0.378SS*.SBendtrans84.5-12.3-176.300000113.7K606K606-G608 PolarHBondContact O-N 3.47Å; K606-G608 VanDerWaalsContact O-N 3.1Å
609E77.4Confident86.5Confident156 Ų15668.9 Ų68.973%0.72940%0.398SS*.SBendtrans-88.6138.8172.8-166.7172.3176.600110.7S607 V611S607-E609 PolarHBondContact O-N 2.94Å; E609-V611 WeakPolarHBondContact O-CG2 3.14Å; E609-V611 PolarHBondContact O-N 2.85Å; E609-V611 VanDerWaalsContact O-N 3.16Å
610V82.7Confident86.7Confident98 Ų9866.7 Ų66.759%0.59439%0.389SS*.  trans-76.2105.9177178.70000108.9C612 F613V610-C612 WeakPolarHBondContact CG1-O 3.11Å; V610-F613 HydrophobicContact CG1-CE1 4.38Å; V610-F613 WeakPolarHBondContact O-CZ 3.36Å
611V87.7Confident86.8Confident18 Ų1863.4 Ų63.411%0.10938%0.379CS..  trans-91.3-36.8-177.5-164.10000112.9E604 E609 F613 Y625E604-V611 HydrophobicContact CB-CG2 4.15Å; E604-V611 WeakPolarHBondContact O-CG2 3.27Å; E609-V611 WeakPolarHBondContact O-CG2 3.14Å; E609-V611 PolarHBondContact O-N 2.85Å; E609-V611 VanDerWaalsContact O-N 3.16Å; V611-F613 WeakPolarHBondContact O-CE2 3.26Å; V611-Y625 HydrophobicContact CB-CE2 4.38Å; V611-Y625 HydrophobicContact CG1-CD1 3.91Å; V611-Y625 HydrophobicContact CG1-CD2 3.64Å; V611-Y625 HydrophobicContact CG1-CE1 3.48Å; V611-Y625 VanDerWaalsContact CG1-CE1 3.48Å; V611-Y625 HydrophobicContact CG1-CE2 3.18Å; V611-Y625 HydrophobicContact CG1-CG 3.99Å; V611-Y625 WeakPolarHBondContact CG1-OH 3.15Å
612C90.1Very high86.8Confident12 Ų1267 Ų678%0.08140%0.399CS..SBendtrans-102.6119.9175.8-55.50000110.3V610 G616 C618 C627V610-C612 WeakPolarHBondContact CG1-O 3.11Å; C612-G616 WeakPolarHBondContact CB-O 3.25Å; C612-C618 HydrophobicContact CB-CB 4.45Å; C612-C618 WeakPolarHBondContact SG-CA 3.27Å; C612-C618 WeakPolarHBondContact SG-CB 3.49Å; C612-C627 VanDerWaalsContact CA-SG 3.51Å; C612-C627 HydrophobicContact CB-CB 3.83Å; C612-C627 WeakPolarHBondContact CB-SG 3.12Å; C612-C627 VanDerWaalsContact SG-CA 3.59Å; C612-C627 WeakPolarHBondContact SG-CB 3.39Å; C612-C627 CovalentContact SG-SG 2.03Å; C612-C627 PolarHBondContact SG-SG 3.29Å
613F89.2Confident86.8Confident51 Ų5164.5 Ų64.522%0.22439%0.39CS..  trans-89170-176.6-65.1-90.4000111.6V610 V611 G615 G616 Q637 C638 R639V610-F613 HydrophobicContact CG1-CE1 4.38Å; V610-F613 WeakPolarHBondContact O-CZ 3.36Å; V611-F613 WeakPolarHBondContact O-CE2 3.26Å; F613-G615 VanDerWaalsContact C-N 3.26Å; F613-G615 PolarHBondContact O-N 2.04Å; F613-G615 VanDerWaalsContact O-N 3.13Å; F613-G616 PolarHBondContact O-N 3.28Å; F613-Q637 HydrophobicContact CD2-CB 4.16Å; F613-Q637 PolarHBondContact N-O 3.05Å; F613-C638 WeakPolarHBondContact O-CB 3.13Å; F613-R639 HydrophobicContact CB-CG 4.14Å; F613-R639 HydrophobicContact CD2-CG 3.69Å; F613-R639 HydrophobicContact CE2-CG 4.48Å; F613-R639 VanDerWaalsContact CE2-NE 3.35Å; F613-R639 HydrophobicContact CG-CG 3.99Å
614N87Confident86.9Confident71 Ų7165.3 Ų65.338%0.3840%0.398SS..THydrogen-bonded Turntrans55.435.2170.8-56.4-48.3000115.3G616 T630 W633 C638N614-G616 VanDerWaalsContact C-N 3.32Å; N614-G616 PolarHBondContact O-N 3.12Å; N614-T630 PolarHBondContact O-OG1 3.3Å; N614-W633 HydrophobicContact CB-CD2 3.63Å; N614-W633 VanDerWaalsContact CB-CE2 3.44Å; N614-W633 HydrophobicContact CB-CE3 4.25Å; N614-W633 HydrophobicContact CB-CG 3.83Å; N614-W633 HydrophobicContact CB-CH2 4.38Å; N614-W633 HydrophobicContact CB-CZ2 3.85Å; N614-W633 VanDerWaalsContact CG-CE2 3.43Å; N614-W633 VanDerWaalsContact CG-CH2 3.46Å; N614-W633 VanDerWaalsContact ND2-CH2 3.31Å; N614-W633 WeakPolarHBondContact ND2-CH2 3.42Å; N614-W633 WeakPolarHBondContact ND2-CZ3 3.15Å; N614-W633 WeakPolarHBondContact OD1-CZ2 3.28Å; N614-C638 PolarHBondContact ND2-O 3.42Å
615G83.6Confident87Confident62 Ų6266.5 Ų66.564%0.63940%0.402SS*.THydrogen-bonded Turntrans75.515.6179.800000114.5F613F613-G615 VanDerWaalsContact C-N 3.26Å; F613-G615 PolarHBondContact O-N 2.04Å; F613-G615 VanDerWaalsContact O-N 3.13Å
616G89.3Confident87.2Confident14 Ų1467.6 Ų67.614%0.14441%0.407CS..PPolyproline II helixtrans-63.1142.5172.600000112.2C612 F613 N614 T628C612-G616 WeakPolarHBondContact CB-O 3.25Å; F613-G616 PolarHBondContact O-N 3.28Å; N614-G616 VanDerWaalsContact C-N 3.32Å; N614-G616 PolarHBondContact O-N 3.12Å; G616-T628 CarbonylContact C-O 3.47Å; G616-T628 VanDerWaalsContact CA-O 3.23Å; G616-T628 WeakPolarHBondContact CA-O 3.48Å
617T90.6Very high87.6Confident90 Ų9060.6 Ų60.655%0.55238%0.379SS*.EExtended strand (participates in β ladder)trans-91.3123.1177-54.20000109.6T628T617-T628 WeakPolarHBondContact CB-OG1 3.34Å; T617-T628 PolarHBondContact N-O 3.3Å; T617-T628 PolarHBondContact O-N 3.21Å; T617-T628 PolarHBondContact O-OG1 2.98Å; T617-T628 VanDerWaalsContact O-OG1 3.11Å
618C93.3Very high88.2Confident38 Ų3860.8 Ų60.826%0.25738%0.378SS..EExtended strand (participates in β ladder)trans-80.9130.2178.5-168.40000110.8C605 C612C605-C618 VanDerWaalsContact CA-SG 3.51Å; C605-C618 HydrophobicContact CB-CB 3.72Å; C605-C618 WeakPolarHBondContact CB-SG 3.34Å; C605-C618 WeakPolarHBondContact SG-CB 3.45Å; C605-C618 CovalentContact SG-SG 2.04Å; C605-C618 PolarHBondContact SG-SG 3.22Å; C612-C618 HydrophobicContact CB-CB 4.45Å; C612-C618 WeakPolarHBondContact SG-CA 3.27Å; C612-C618 WeakPolarHBondContact SG-CB 3.49Å
619I91.8Very high88.9Confident83 Ų8359.1 Ų59.143%0.42635%0.353SS..EExtended strand (participates in β ladder)trans-123.2115.5174.3-56.8174.4000107.5T626 T628I619-T626 PolarHBondContact N-O 2.95Å; I619-T626 PolarHBondContact O-N 3.35Å; I619-T626 PolarHBondContact O-OG1 3.27Å; I619-T628 HydrophobicContact CD1-CG2 3.91Å
620N90.8Very high89.4Confident49 Ų4954.5 Ų54.526%0.26234%0.335SS..EExtended strand (participates in β ladder)trans-68.8138.8176.1-170.547.6000111.4D601 D603 E604 C605D601-N620 PolarHBondContact OD2-ND2 3.42Å; D603-N620 WeakPolarHBondContact CA-OD1 3.39Å; E604-N620 PolarHBondContact OE2-OD1 2.84Å; C605-N620 PolarHBondContact SG-N 3.39Å
621T90.3Very high89.4Confident51 Ų5158.8 Ų58.831%0.31335%0.349SS..EExtended strand (participates in β ladder)trans-129.9163.4176.2540000109.7G623 S624 T626T621-G623 PolarHBondContact O-N 3.23Å; T621-S624 CarbonylContact C-O 3.16Å; T621-S624 WeakPolarHBondContact CA-O 3.47Å; T621-S624 WeakPolarHBondContact CB-O 3.49Å; T621-S624 PolarHBondContact N-O 3.31Å; T621-S624 PolarHBondContact O-N 3.41Å; T621-S624 PolarHBondContact OG1-O 2.88Å; T621-T626 HydrophobicContact CG2-CG2 4.04Å
622D89.2Confident89.1Confident122 Ų12262.8 Ų62.865%0.65237%0.365SS*.THydrogen-bonded Turntrans-65.2113.1-178.3-163.860.9000111W593W593-D622 WeakPolarHBondContact CH2-OD1 3.15Å; W593-D622 WeakPolarHBondContact CH2-OD2 3.4Å
623G86.2Confident88.9Confident17 Ų1763.7 Ų63.718%0.17537%0.366CS..THydrogen-bonded Turntrans76.59.1-177.200000116.1D601 T621D601-G623 WeakPolarHBondContact OD1-CA 3.43Å; D601-G623 PolarHBondContact OD1-N 2.84Å; T621-G623 PolarHBondContact O-N 3.23Å
624S90.6Very high88.8Confident54 Ų5464.4 Ų64.438%0.37838%0.375SS..EExtended strand (participates in β ladder)trans-168.4175.2-176.6-177.50000111.2T621T621-S624 CarbonylContact C-O 3.16Å; T621-S624 WeakPolarHBondContact CA-O 3.47Å; T621-S624 WeakPolarHBondContact CB-O 3.49Å; T621-S624 PolarHBondContact N-O 3.31Å; T621-S624 PolarHBondContact O-N 3.41Å; T621-S624 PolarHBondContact OG1-O 2.88Å
625Y91Very high88.8Confident51 Ų5162.2 Ų62.220%0.237%0.369CS..EExtended strand (participates in β ladder)trans-117.7164.6167.763.1-81.1000112.1E604 V611 Q637E604-Y625 HydrophobicContact CB-CD1 3.93Å; E604-Y625 HydrophobicContact CB-CG 4.48Å; E604-Y625 HydrophobicContact CG-CD1 4.01Å; E604-Y625 PolarHBondContact OE2-N 3.25Å; V611-Y625 HydrophobicContact CB-CE2 4.38Å; V611-Y625 HydrophobicContact CG1-CD1 3.91Å; V611-Y625 HydrophobicContact CG1-CD2 3.64Å; V611-Y625 HydrophobicContact CG1-CE1 3.48Å; V611-Y625 VanDerWaalsContact CG1-CE1 3.48Å; V611-Y625 HydrophobicContact CG1-CE2 3.18Å; V611-Y625 HydrophobicContact CG1-CG 3.99Å; V611-Y625 WeakPolarHBondContact CG1-OH 3.15Å; Y625-Q637 HydrophobicContact CE2-CG 4.31Å; Y625-Q637 WeakPolarHBondContact OH-CG 3.47Å; Y625-Q637 PolarHBondContact OH-NE2 2.88Å
626T91.7Very high89Confident69 Ų6968.3 Ų68.342%0.42338%0.378SS..EExtended strand (participates in β ladder)trans-127139.8166.758.40000110.3I619 T621I619-T626 PolarHBondContact N-O 2.95Å; I619-T626 PolarHBondContact O-N 3.35Å; I619-T626 PolarHBondContact O-OG1 3.27Å; T621-T626 HydrophobicContact CG2-CG2 4.04Å
627C93.4Very high89Confident21 Ų2170.6 Ų70.614%0.14239%0.385CS..EExtended strand (participates in β ladder)trans-104.5130.1174.5-61.80000110.5C612 K636 C638C612-C627 VanDerWaalsContact CA-SG 3.51Å; C612-C627 HydrophobicContact CB-CB 3.83Å; C612-C627 WeakPolarHBondContact CB-SG 3.12Å; C612-C627 VanDerWaalsContact SG-CA 3.59Å; C612-C627 WeakPolarHBondContact SG-CB 3.39Å; C612-C627 CovalentContact SG-SG 2.03Å; C612-C627 PolarHBondContact SG-SG 3.29Å; C627-K636 WeakPolarHBondContact CB-O 2.83Å; C627-K636 PolarHBondContact SG-O 2.99Å; C627-K636 VanDerWaalsContact SG-O 3.35Å; C627-C638 VanDerWaalsContact CB-SG 3.58Å
628T90.9Very high89Confident70 Ų7066.3 Ų66.343%0.42936%0.359SS..EExtended strand (participates in β ladder)trans-91.4112.7165500000109G616 T617 I619G616-T628 CarbonylContact C-O 3.47Å; G616-T628 VanDerWaalsContact CA-O 3.23Å; G616-T628 WeakPolarHBondContact CA-O 3.48Å; T617-T628 WeakPolarHBondContact CB-OG1 3.34Å; T617-T628 PolarHBondContact N-O 3.3Å; T617-T628 PolarHBondContact O-N 3.21Å; T617-T628 PolarHBondContact O-OG1 2.98Å; T617-T628 VanDerWaalsContact O-OG1 3.11Å; I619-T628 HydrophobicContact CD1-CG2 3.91Å
629C90.4Very high88.9Confident44 Ų4471.3 Ų71.330%0.29737%0.372SS..  trans-81.7149.1-176.5-53.40000111.8W633 G635 C638C629-W633 HydrophobicContact CB-CB 4.28Å; C629-W633 WeakPolarHBondContact CB-O 3.41Å; C629-G635 PolarHBondContact SG-O 3.42Å; C629-C638 WeakPolarHBondContact CA-SG 3.02Å; C629-C638 HydrophobicContact CB-CB 3.78Å; C629-C638 WeakPolarHBondContact CB-SG 3.27Å; C629-C638 WeakPolarHBondContact SG-CA 3.43Å; C629-C638 WeakPolarHBondContact SG-CB 3.25Å; C629-C638 CovalentContact SG-SG 2.04Å; C629-C638 PolarHBondContact SG-SG 3.17Å
630T87.7Confident88.6Confident59 Ų5973 Ų7336%0.36238%0.378SS..  trans-67.1157.3167.856.40000109.2N614 K632 W633N614-T630 PolarHBondContact O-OG1 3.3Å; T630-K632 PolarHBondContact O-N 2.62Å; T630-W633 PolarHBondContact O-N 2.78Å; T630-W633 VanDerWaalsContact OG1-CD1 3.23Å
631Q82.3Confident88.2Confident189 Ų18972.9 Ų72.988%0.88338%0.378SS*.THydrogen-bonded Turntrans-53.2-11.1-170.6-74-166.6-20.900116.8I642Q631-I642 WeakPolarHBondContact O-CD1 3.39Å
632K80.8Confident87.9Confident102 Ų10273.3 Ų73.344%0.44338%0.378SS..THydrogen-bonded Turntrans-102.9-8.1-174.2-67.5165.6169.4-141.20113.3T630 I642 G660T630-K632 PolarHBondContact O-N 2.62Å; K632-I642 PolarHBondContact O-N 2.7Å; K632-G660 WeakPolarHBondContact CD-O 3.37Å; K632-G660 WeakPolarHBondContact CE-O 3.45Å; K632-G660 PolarHBondContact NZ-O 3.14Å
633W87Confident87.4Confident30 Ų3071.6 Ų71.611%0.11437%0.369CS..EExtended strand (participates in β ladder)trans-130.8149.1-171.7-58.587.6000111.3N614 C629 T630 C638 E640 D641 I642 Q659N614-W633 HydrophobicContact CB-CD2 3.63Å; N614-W633 VanDerWaalsContact CB-CE2 3.44Å; N614-W633 HydrophobicContact CB-CE3 4.25Å; N614-W633 HydrophobicContact CB-CG 3.83Å; N614-W633 HydrophobicContact CB-CH2 4.38Å; N614-W633 HydrophobicContact CB-CZ2 3.85Å; N614-W633 VanDerWaalsContact CG-CE2 3.43Å; N614-W633 VanDerWaalsContact CG-CH2 3.46Å; N614-W633 VanDerWaalsContact ND2-CH2 3.31Å; N614-W633 WeakPolarHBondContact ND2-CH2 3.42Å; N614-W633 WeakPolarHBondContact ND2-CZ3 3.15Å; N614-W633 WeakPolarHBondContact OD1-CZ2 3.28Å; C629-W633 HydrophobicContact CB-CB 4.28Å; C629-W633 WeakPolarHBondContact CB-O 3.41Å; T630-W633 PolarHBondContact O-N 2.78Å; T630-W633 VanDerWaalsContact OG1-CD1 3.23Å; W633-C638 HydrophobicContact CB-CB 4.27Å; W633-E640 CarbonylContact C-O 3.44Å; W633-E640 VanDerWaalsContact CA-O 3.28Å; W633-E640 WeakPolarHBondContact CA-O 3.28Å; W633-D641 HydrophobicContact CZ3-CB 4.43Å; W633-I642 WeakPolarHBondContact O-CD1 3.47Å; W633-Q659 HydrophobicContact CH2-CG 3.31Å; W633-Q659 HydrophobicContact CZ2-CG 3.93Å; W633-Q659 HydrophobicContact CZ3-CG 4.08Å
634T86.6Confident87.1Confident66 Ų6672.5 Ų72.541%0.40537%0.368SS..EExtended strand (participates in β ladder)trans-136.4179.2179.4-168.40000111.2C638 R639 E640 I642T634-C638 CarbonylContact O-C 3.56Å; T634-C638 VanDerWaalsContact O-CA 3.31Å; T634-C638 WeakPolarHBondContact O-CA 3.12Å; T634-R639 PolarHBondContact O-N 3.1Å; T634-E640 HydrophobicContact CG2-CB 3.65Å; T634-E640 PolarHBondContact N-O 2.74Å; T634-E640 WeakPolarHBondContact O-CB 3.28Å; T634-E640 PolarHBondContact O-N 3.05Å; T634-E640 VanDerWaalsContact O-N 3.15Å; T634-I642 HydrophobicContact CG2-CG1 4.01Å
635G87.8Confident86.6Confident25 Ų2571.4 Ų71.426%0.25836%0.36SS..SBendtrans88165.4-177.400000113.7C629 Q637 C638C629-G635 PolarHBondContact SG-O 3.42Å; G635-Q637 PolarHBondContact O-N 2.99Å; G635-Q637 VanDerWaalsContact O-N 3.16Å; G635-C638 PolarHBondContact O-N 2.01Å; G635-C638 VanDerWaalsContact O-N 3.12Å
636K87Confident85.9Confident191 Ų19173.1 Ų73.183%0.8339%0.385SS*.THydrogen-bonded Turntrans-58.3-32-172.8-68.1-172176.9-173.20114.3C627C627-K636 WeakPolarHBondContact CB-O 2.83Å; C627-K636 PolarHBondContact SG-O 2.99Å; C627-K636 VanDerWaalsContact SG-O 3.35Å
637Q90.1Very high85Confident62 Ų6277.2 Ų77.229%0.2940%0.404SS..THydrogen-bonded Turntrans-111.79.2-179.9-67.7-170.8-34.900113.4F613 Y625 G635 R639F613-Q637 HydrophobicContact CD2-CB 4.16Å; F613-Q637 PolarHBondContact N-O 3.05Å; Y625-Q637 HydrophobicContact CE2-CG 4.31Å; Y625-Q637 WeakPolarHBondContact OH-CG 3.47Å; Y625-Q637 PolarHBondContact OH-NE2 2.88Å; G635-Q637 PolarHBondContact O-N 2.99Å; G635-Q637 VanDerWaalsContact O-N 3.16Å; Q637-R639 VanDerWaalsContact C-N 3.3Å; Q637-R639 HydrophobicContact CB-CG 4.17Å; Q637-R639 PolarHBondContact O-N 3.1Å
638C90.7Very high83.8Confident0 Ų077.3 Ų77.30%041%0.407CS..SBendtrans5934.1-175.9-48.30000114.7F613 N614 C627 C629 W633 T634 G635F613-C638 WeakPolarHBondContact O-CB 3.13Å; N614-C638 PolarHBondContact ND2-O 3.42Å; C627-C638 VanDerWaalsContact CB-SG 3.58Å; C629-C638 WeakPolarHBondContact CA-SG 3.02Å; C629-C638 HydrophobicContact CB-CB 3.78Å; C629-C638 WeakPolarHBondContact CB-SG 3.27Å; C629-C638 WeakPolarHBondContact SG-CA 3.43Å; C629-C638 WeakPolarHBondContact SG-CB 3.25Å; C629-C638 CovalentContact SG-SG 2.04Å; C629-C638 PolarHBondContact SG-SG 3.17Å; W633-C638 HydrophobicContact CB-CB 4.27Å; T634-C638 CarbonylContact O-C 3.56Å; T634-C638 VanDerWaalsContact O-CA 3.31Å; T634-C638 WeakPolarHBondContact O-CA 3.12Å; G635-C638 PolarHBondContact O-N 2.01Å; G635-C638 VanDerWaalsContact O-N 3.12Å
639R89.9Confident82.9Confident142 Ų14281.8 Ų81.854%0.53642%0.42SS..  trans-91.7-20.8178.4-70-177.6179.6-95.712.1113.4F613 T634 Q637F613-R639 HydrophobicContact CB-CG 4.14Å; F613-R639 HydrophobicContact CD2-CG 3.69Å; F613-R639 HydrophobicContact CE2-CG 4.48Å; F613-R639 VanDerWaalsContact CE2-NE 3.35Å; F613-R639 HydrophobicContact CG-CG 3.99Å; T634-R639 PolarHBondContact O-N 3.1Å; Q637-R639 VanDerWaalsContact C-N 3.3Å; Q637-R639 HydrophobicContact CB-CG 4.17Å; Q637-R639 PolarHBondContact O-N 3.1Å
640E85.6Confident82.5Confident118 Ų11880.5 Ų80.555%0.55141%0.412SS*.EExtended strand (participates in β ladder)trans-89.1134.4-175.4-62.5167.6-167.900109.3W633 T634W633-E640 CarbonylContact C-O 3.44Å; W633-E640 VanDerWaalsContact CA-O 3.28Å; W633-E640 WeakPolarHBondContact CA-O 3.28Å; T634-E640 HydrophobicContact CG2-CB 3.65Å; T634-E640 PolarHBondContact N-O 2.74Å; T634-E640 WeakPolarHBondContact O-CB 3.28Å; T634-E640 PolarHBondContact O-N 3.05Å; T634-E640 VanDerWaalsContact O-N 3.15Å
641D83Confident82.2Confident48 Ų4882.9 Ų82.926%0.25742%0.421SS..EExtended strand (participates in β ladder)trans-81.6137.6178.5-164.348.3000110.1W633 N643 Q659 G660W633-D641 HydrophobicContact CZ3-CB 4.43Å; D641-N643 PolarHBondContact O-N 3.26Å; D641-Q659 WeakPolarHBondContact OD2-CA 3.19Å; D641-G660 WeakPolarHBondContact OD1-CA 3.02Å; D641-G660 PolarHBondContact OD1-N 3.29Å
642I83.1Confident82.4Confident60 Ų6076.1 Ų76.131%0.30839%0.391SS..PPolyproline II helixtrans-81.1118.7176-68.4174.1000108.4Q631 K632 W633 T634 E644Q631-I642 WeakPolarHBondContact O-CD1 3.39Å; K632-I642 PolarHBondContact O-N 2.7Å; W633-I642 WeakPolarHBondContact O-CD1 3.47Å; T634-I642 HydrophobicContact CG2-CG1 4.01Å; I642-E644 HydrophobicContact CG2-CG 4.31Å; I642-E644 VanDerWaalsContact O-CD 3.24Å; I642-E644 PolarHBondContact O-N 3.18Å
643N79.1Confident82.6Confident86 Ų8671.8 Ų71.846%0.4638%0.375SS..  trans-7093.5175.2-176.2-17.4000111.1D641 C645 A646 D657D641-N643 PolarHBondContact O-N 3.26Å; N643-C645 PolarHBondContact O-N 2.79Å; N643-C645 WeakPolarHBondContact OD1-CA 2.95Å; N643-C645 WeakPolarHBondContact OD1-CB 3.45Å; N643-C645 PolarHBondContact OD1-N 3.07Å; N643-A646 PolarHBondContact O-N 2.75Å; N643-D657 WeakPolarHBondContact CA-OD1 3.44Å; N643-D657 VanDerWaalsContact CA-OD2 3.31Å; N643-D657 WeakPolarHBondContact CA-OD2 3.47Å; N643-D657 WeakPolarHBondContact CB-OD2 3.09Å
644E80.2Confident82.6Confident36 Ų3676.1 Ų76.117%0.16839%0.392CS..G310 helixtrans-73.9-11.6-178.3-63118.2174.200112.3I642 A646 D647 A648 D657 K661 H662I642-E644 HydrophobicContact CG2-CG 4.31Å; I642-E644 VanDerWaalsContact O-CD 3.24Å; I642-E644 PolarHBondContact O-N 3.18Å; E644-A646 PolarHBondContact O-N 2.76Å; E644-D647 PolarHBondContact O-N 3Å; E644-A648 VanDerWaalsContact O-CB 3.26Å; E644-A648 WeakPolarHBondContact O-CB 3.4Å; E644-A648 PolarHBondContact O-N 2.78Å; E644-D657 PolarHBondContact N-OD1 3.37Å; E644-K661 WeakPolarHBondContact OE2-CA 3.26Å; E644-K661 PolarHBondContact OE2-N 2.72Å; E644-H662 HydrophobicContact CB-CB 4.08Å; E644-H662 PolarHBondContact OE2-N 3.32Å
645C79.9Confident82.5Confident31 Ų3174.7 Ų74.721%0.20938%0.384CS..G310 helixtrans-67.3-14.7173.4-64.40000114N643 D647 C655 I656 D657N643-C645 PolarHBondContact O-N 2.79Å; N643-C645 WeakPolarHBondContact OD1-CA 2.95Å; N643-C645 WeakPolarHBondContact OD1-CB 3.45Å; N643-C645 PolarHBondContact OD1-N 3.07Å; C645-D647 VanDerWaalsContact C-N 3.33Å; C645-C655 WeakPolarHBondContact CA-SG 3.25Å; C645-C655 HydrophobicContact CB-CB 3.54Å; C645-C655 WeakPolarHBondContact CB-SG 3.05Å; C645-C655 WeakPolarHBondContact SG-CB 3.47Å; C645-C655 CovalentContact SG-SG 2.03Å; C645-C655 PolarHBondContact SG-SG 3.45Å; C645-I656 VanDerWaalsContact SG-C 3.53Å; C645-D657 PolarHBondContact SG-N 2.81Å; C645-D657 VanDerWaalsContact SG-N 3.4Å
646A76.2Confident82.2Confident86 Ų8676.4 Ų76.471%0.71139%0.387SS*.G310 helixtrans-67.2-33.6172.200000112.6N643 E644N643-A646 PolarHBondContact O-N 2.75Å; E644-A646 PolarHBondContact O-N 2.76Å
647D73.3Confident81.9Confident155 Ų15570.1 Ų70.183%0.82936%0.362SS*.THydrogen-bonded Turntrans-105.5-20.8178.9-79.8-26.8000113.3E644 C645 K649E644-D647 PolarHBondContact O-N 3Å; C645-D647 VanDerWaalsContact C-N 3.33Å; D647-K649 PolarHBondContact O-N 2.82Å; D647-K649 VanDerWaalsContact O-N 3.14Å
648A67.4Low81.3Confident24 Ų2470.4 Ų70.420%0.19837%0.365CS..  trans-67.8111.6-178.400000111.8E644 C650E644-A648 VanDerWaalsContact O-CB 3.26Å; E644-A648 WeakPolarHBondContact O-CB 3.4Å; E644-A648 PolarHBondContact O-N 2.78Å; A648-C650 PolarHBondContact O-N 3.46Å; A648-C650 VanDerWaalsContact O-N 3.09Å
649K73.8Confident80.6Confident163 Ų16377.9 Ų77.971%0.70940%0.399SS*.  trans-80.980.8169.3-67.2-177.2-177.6179.20110.3D647 I651D647-K649 PolarHBondContact O-N 2.82Å; D647-K649 VanDerWaalsContact O-N 3.14Å; K649-I651 PolarHBondContact O-N 2.05Å; K649-I651 VanDerWaalsContact O-N 3.09Å
650C81.5Confident79.7Confident18 Ų1871.4 Ų71.412%0.12238%0.377CS..  trans-71.793.7160.4-55.40000107.8A648 N652 C655 C664A648-C650 PolarHBondContact O-N 3.46Å; A648-C650 VanDerWaalsContact O-N 3.09Å; C650-N652 PolarHBondContact O-N 3.3Å; C650-C655 WeakPolarHBondContact SG-CB 3.41Å; C650-C664 VanDerWaalsContact CA-SG 3.56Å; C650-C664 HydrophobicContact CB-CB 3.83Å; C650-C664 WeakPolarHBondContact CB-SG 3.43Å; C650-C664 VanDerWaalsContact SG-CA 3.57Å; C650-C664 WeakPolarHBondContact SG-CB 3.08Å; C650-C664 CovalentContact SG-SG 2.04Å; C650-C664 PolarHBondContact SG-SG 2.72Å
651I81.7Confident79.4Confident108 Ų10871.6 Ų71.655%0.55438%0.376SS*.THydrogen-bonded Turntrans-63.7-48.5-167.3-58.6-175.2000111.1K649 R674 T676K649-I651 PolarHBondContact O-N 2.05Å; K649-I651 VanDerWaalsContact O-N 3.09Å; I651-R674 PolarHBondContact N-O 3Å; I651-R674 VanDerWaalsContact N-O 3.12Å; I651-T676 HydrophobicContact CD1-CG2 3.76Å
652N85.4Confident79.4Confident48 Ų4872.8 Ų72.826%0.25738%0.38SS..THydrogen-bonded Turntrans-120.950177.9-56.2-62.4000110.8C650 Y667 F670 C675C650-N652 PolarHBondContact O-N 3.3Å; N652-Y667 HydrophobicContact CB-CD2 4.38Å; N652-Y667 WeakPolarHBondContact O-CD2 3.46Å; N652-Y667 PolarHBondContact O-N 3.35Å; N652-F670 HydrophobicContact CB-CB 4.2Å; N652-F670 HydrophobicContact CB-CD1 3.75Å; N652-F670 HydrophobicContact CB-CD2 3.67Å; N652-F670 HydrophobicContact CB-CE1 3.96Å; N652-F670 HydrophobicContact CB-CE2 3.88Å; N652-F670 HydrophobicContact CB-CG 3.59Å; N652-F670 HydrophobicContact CB-CZ 4.01Å; N652-F670 VanDerWaalsContact ND2-CD1 3.34Å; N652-F670 WeakPolarHBondContact ND2-CD1 3.4Å; N652-F670 WeakPolarHBondContact ND2-CE1 3.39Å; N652-C675 HydrophobicContact CB-CB 4.23Å; N652-C675 PolarHBondContact ND2-O 3.42Å; N652-C675 VanDerWaalsContact ND2-O 3.08Å; N652-C675 WeakPolarHBondContact O-CB 3.01Å
653G85.5Confident79.4Confident10 Ų1072.3 Ų72.310%0.10338%0.382CS..EExtended strand (participates in β ladder)trans-163.4178.1179.200000112.1T665G653-T665 CarbonylContact C-O 3.43Å; G653-T665 WeakPolarHBondContact CA-O 3Å
654Y86Confident79.8Confident122 Ų12269 Ų6948%0.47837%0.366SS..EExtended strand (participates in β ladder)trans-108.8144169.364.6-88000109.8I656 T665 Y667Y654-I656 HydrophobicContact CD2-CG1 4Å; Y654-I656 HydrophobicContact CE2-CD1 3.81Å; Y654-I656 HydrophobicContact CE2-CG1 3.72Å; Y654-T665 HydrophobicContact CE1-CG2 3.65Å; Y654-T665 HydrophobicContact CE2-CG2 4.48Å; Y654-T665 VanDerWaalsContact CZ-CB 3.41Å; Y654-T665 PolarHBondContact N-O 3.07Å; Y654-T665 PolarHBondContact O-N 3.45Å; Y654-T665 WeakPolarHBondContact OH-CG2 3.4Å; Y654-Y667 HydrophobicContact CD1-CE1 4.37Å
655C85Confident80Confident36 Ų3669.6 Ų69.624%0.24337%0.372CS..EExtended strand (participates in β ladder)trans-88.7135.2-179.7-1710000110.6C645 C650C645-C655 WeakPolarHBondContact CA-SG 3.25Å; C645-C655 HydrophobicContact CB-CB 3.54Å; C645-C655 WeakPolarHBondContact CB-SG 3.05Å; C645-C655 WeakPolarHBondContact SG-CB 3.47Å; C645-C655 CovalentContact SG-SG 2.03Å; C645-C655 PolarHBondContact SG-SG 3.45Å; C650-C655 WeakPolarHBondContact SG-CB 3.41Å
656I82.7Confident80.3Confident61 Ų6169.9 Ų69.931%0.31337%0.373SS..EExtended strand (participates in β ladder)trans-111.9119.4170.5-54.2175.1000107.4C645 Y654 M658 H662 S663 T665C645-I656 VanDerWaalsContact SG-C 3.53Å; Y654-I656 HydrophobicContact CD2-CG1 4Å; Y654-I656 HydrophobicContact CE2-CD1 3.81Å; Y654-I656 HydrophobicContact CE2-CG1 3.72Å; I656-M658 HydrophobicContact CB-CE 4.43Å; I656-M658 HydrophobicContact CG2-CE 4.11Å; I656-M658 HydrophobicContact CG2-CG 4.23Å; I656-H662 CarbonylContact O-C 3.55Å; I656-H662 WeakPolarHBondContact O-CA 3.37Å; I656-S663 PolarHBondContact N-O 3.4Å; I656-S663 PolarHBondContact O-N 3.04Å; I656-T665 WeakPolarHBondContact CD1-OG1 3.42Å
657D79.2Confident80.8Confident59 Ų5971.7 Ų71.732%0.31636%0.363SS..EExtended strand (participates in β ladder)trans-79.3124.6173.5-162.139.1000108.9N643 E644 C645N643-D657 WeakPolarHBondContact CA-OD1 3.44Å; N643-D657 VanDerWaalsContact CA-OD2 3.31Å; N643-D657 WeakPolarHBondContact CA-OD2 3.47Å; N643-D657 WeakPolarHBondContact CB-OD2 3.09Å; E644-D657 PolarHBondContact N-OD1 3.37Å; C645-D657 PolarHBondContact SG-N 2.81Å; C645-D657 VanDerWaalsContact SG-N 3.4Å
658M77.2Confident81.3Confident68 Ų6870.5 Ų70.534%0.33536%0.363SS..EExtended strand (participates in β ladder)trans-125.8155.8178.2-51.8179175.800109I656 G660 K661I656-M658 HydrophobicContact CB-CE 4.43Å; I656-M658 HydrophobicContact CG2-CE 4.11Å; I656-M658 HydrophobicContact CG2-CG 4.23Å; M658-G660 PolarHBondContact O-N 2.94Å; M658-K661 CarbonylContact C-O 3.46Å; M658-K661 VanDerWaalsContact C-O 3.3Å; M658-K661 VanDerWaalsContact CA-O 3.24Å; M658-K661 WeakPolarHBondContact CA-O 3.12Å; M658-K661 HydrophobicContact CB-CG 4.02Å; M658-K661 WeakPolarHBondContact CB-O 3.13Å; M658-K661 PolarHBondContact N-O 3.32Å; M658-K661 CarbonylContact O-C 3.49Å; M658-K661 PolarHBondContact O-N 3.31Å
659Q77.1Confident82Confident156 Ų15670.5 Ų70.573%0.72937%0.366SS*.THydrogen-bonded Turntrans-54.9107.3-178.6-160.9167.832.700112.1W633 D641W633-Q659 HydrophobicContact CH2-CG 3.31Å; W633-Q659 HydrophobicContact CZ2-CG 3.93Å; W633-Q659 HydrophobicContact CZ3-CG 4.08Å; D641-Q659 WeakPolarHBondContact OD2-CA 3.19Å
660G70.5Confident82.5Confident7 Ų766 Ų667%0.07235%0.346CS..THydrogen-bonded Turntrans72.419.9-177.300000116.6K632 D641 M658K632-G660 WeakPolarHBondContact CD-O 3.37Å; K632-G660 WeakPolarHBondContact CE-O 3.45Å; K632-G660 PolarHBondContact NZ-O 3.14Å; D641-G660 WeakPolarHBondContact OD1-CA 3.02Å; D641-G660 PolarHBondContact OD1-N 3.29Å; M658-G660 PolarHBondContact O-N 2.94Å
661K79.3Confident82.6Confident121 Ų12167.9 Ų67.953%0.52636%0.358SS..EExtended strand (participates in β ladder)trans-169.1152.1173.161.3-176.8-176.3172.40111.9E644 M658E644-K661 WeakPolarHBondContact OE2-CA 3.26Å; E644-K661 PolarHBondContact OE2-N 2.72Å; M658-K661 CarbonylContact C-O 3.46Å; M658-K661 VanDerWaalsContact C-O 3.3Å; M658-K661 VanDerWaalsContact CA-O 3.24Å; M658-K661 WeakPolarHBondContact CA-O 3.12Å; M658-K661 HydrophobicContact CB-CG 4.02Å; M658-K661 WeakPolarHBondContact CB-O 3.13Å; M658-K661 PolarHBondContact N-O 3.32Å; M658-K661 CarbonylContact O-C 3.49Å; M658-K661 PolarHBondContact O-N 3.31Å
662H82.7Confident82.6Confident74 Ų7464.4 Ų64.434%0.34335%0.349SS..EExtended strand (participates in β ladder)trans-96.3161.1161.369.9-78.1000112.9E644 I656E644-H662 HydrophobicContact CB-CB 4.08Å; E644-H662 PolarHBondContact OE2-N 3.32Å; I656-H662 CarbonylContact O-C 3.55Å; I656-H662 WeakPolarHBondContact O-CA 3.37Å
663S83.8Confident82.5Confident49 Ų4970.9 Ų70.934%0.34338%0.377SS..EExtended strand (participates in β ladder)trans-136.8129169.8-176.80000110.1I656I656-S663 PolarHBondContact N-O 3.4Å; I656-S663 PolarHBondContact O-N 3.04Å
664C87.2Confident82.3Confident18 Ų1878.1 Ų78.112%0.12240%0.401CS..EExtended strand (participates in β ladder)trans-84.6127.1171.1-65.20000110.1C650 E673C650-C664 VanDerWaalsContact CA-SG 3.56Å; C650-C664 HydrophobicContact CB-CB 3.83Å; C650-C664 WeakPolarHBondContact CB-SG 3.43Å; C650-C664 VanDerWaalsContact SG-CA 3.57Å; C650-C664 WeakPolarHBondContact SG-CB 3.08Å; C650-C664 CovalentContact SG-SG 2.04Å; C650-C664 PolarHBondContact SG-SG 2.72Å; C664-E673 WeakPolarHBondContact CB-O 3.45Å; C664-E673 PolarHBondContact SG-O 3.34Å; C664-E673 VanDerWaalsContact SG-O 3.39Å
665T84.6Confident82.3Confident48 Ų4872.3 Ų72.329%0.29438%0.379SS..EExtended strand (participates in β ladder)trans-95.6119165.2-53.90000108.9G653 Y654 I656G653-T665 CarbonylContact C-O 3.43Å; G653-T665 WeakPolarHBondContact CA-O 3Å; Y654-T665 HydrophobicContact CE1-CG2 3.65Å; Y654-T665 HydrophobicContact CE2-CG2 4.48Å; Y654-T665 VanDerWaalsContact CZ-CB 3.41Å; Y654-T665 PolarHBondContact N-O 3.07Å; Y654-T665 PolarHBondContact O-N 3.45Å; Y654-T665 WeakPolarHBondContact OH-CG2 3.4Å; I656-T665 WeakPolarHBondContact CD1-OG1 3.42Å
666C86.2Confident82.2Confident36 Ų3674.2 Ų74.224%0.24339%0.389CS..EExtended strand (participates in β ladder)trans-81.4144.2-175.6-54.30000112.3F670 C675C666-F670 HydrophobicContact CB-CB 4.08Å; C666-F670 WeakPolarHBondContact CB-O 3.11Å; C666-C675 WeakPolarHBondContact CA-SG 3.42Å; C666-C675 HydrophobicContact CB-CB 3.67Å; C666-C675 WeakPolarHBondContact CB-SG 3.37Å; C666-C675 PolarHBondContact N-SG 3.31Å; C666-C675 WeakPolarHBondContact SG-CA 3.39Å; C666-C675 WeakPolarHBondContact SG-CB 3.26Å; C666-C675 CovalentContact SG-SG 2.04Å; C666-C675 PolarHBondContact SG-SG 3.34Å
667Y86.8Confident82.3Confident124 Ų12475.3 Ų75.349%0.48640%0.396SS..PPolyproline II helixtrans-65.1154.2168.3-62.3-50.9000110.3N652 Y654 G669 F670N652-Y667 HydrophobicContact CB-CD2 4.38Å; N652-Y667 WeakPolarHBondContact O-CD2 3.46Å; N652-Y667 PolarHBondContact O-N 3.35Å; Y654-Y667 HydrophobicContact CD1-CE1 4.37Å; Y667-G669 PolarHBondContact O-N 3.46Å; Y667-F670 PolarHBondContact O-N 3.02Å; Y667-F670 VanDerWaalsContact O-N 3.07Å
668P84Confident82.1Confident130 Ų13075.2 Ų75.284%0.84440%0.4SS*.THydrogen-bonded Turntrans-51132179.1-26.834.6000112.4
669G82.3Confident81.7Confident25 Ų2577.3 Ų77.326%0.25841%0.409SS..THydrogen-bonded Turntrans893-176.400000115.1Y667 S678 E679Y667-G669 PolarHBondContact O-N 3.46Å; G669-S678 CarbonylContact O-C 3.53Å; G669-S678 VanDerWaalsContact O-CA 3.31Å; G669-S678 WeakPolarHBondContact O-CA 3.26Å; G669-E679 WeakPolarHBondContact CA-OE2 3.4Å; G669-E679 PolarHBondContact O-N 3.49Å
670F84.2Confident80.9Confident67 Ų6776.4 Ų76.429%0.29441%0.409SS..EExtended strand (participates in β ladder)trans-123142.5173.4-63.7-87.2000112.1N652 C666 Y667 C675 D677N652-F670 HydrophobicContact CB-CB 4.2Å; N652-F670 HydrophobicContact CB-CD1 3.75Å; N652-F670 HydrophobicContact CB-CD2 3.67Å; N652-F670 HydrophobicContact CB-CE1 3.96Å; N652-F670 HydrophobicContact CB-CE2 3.88Å; N652-F670 HydrophobicContact CB-CG 3.59Å; N652-F670 HydrophobicContact CB-CZ 4.01Å; N652-F670 VanDerWaalsContact ND2-CD1 3.34Å; N652-F670 WeakPolarHBondContact ND2-CD1 3.4Å; N652-F670 WeakPolarHBondContact ND2-CE1 3.39Å; C666-F670 HydrophobicContact CB-CB 4.08Å; C666-F670 WeakPolarHBondContact CB-O 3.11Å; Y667-F670 PolarHBondContact O-N 3.02Å; Y667-F670 VanDerWaalsContact O-N 3.07Å; F670-C675 HydrophobicContact CB-CB 4.33Å; F670-D677 CarbonylContact C-O 3.48Å; F670-D677 WeakPolarHBondContact CA-O 3.48Å
671T82.6Confident79.9Confident59 Ų5982.9 Ų82.936%0.36244%0.442SS..EExtended strand (participates in β ladder)trans-135.8176.1177.556.60000111.2C675 T676 D677 E679T671-C675 WeakPolarHBondContact O-CA 3.32Å; T671-T676 PolarHBondContact O-N 3.21Å; T671-D677 PolarHBondContact N-O 3.04Å; T671-D677 WeakPolarHBondContact O-CB 3.5Å; T671-D677 PolarHBondContact O-N 2.69Å; T671-E679 HydrophobicContact CG2-CG 3.7Å; T671-E679 VanDerWaalsContact CG2-OE1 3.28Å; T671-E679 WeakPolarHBondContact CG2-OE1 3.41Å
672G82.5Confident78.4Confident35 Ų3586.4 Ų86.436%0.36146%0.458SS..SBendtrans93.7162.2-177.400000113.8R674 C675G672-R674 PolarHBondContact O-N 2.68Å; G672-R674 VanDerWaalsContact O-N 3.14Å; G672-C675 PolarHBondContact O-N 3.02Å; G672-C675 VanDerWaalsContact O-N 3.1Å
673E82.3Confident76.6Confident184 Ų18492.3 Ų92.386%0.8648%0.483SS*.THydrogen-bonded Turntrans-61.7-24.7-173.5-67.6-173.9163.300114.1C664C664-E673 WeakPolarHBondContact CB-O 3.45Å; C664-E673 PolarHBondContact SG-O 3.34Å; C664-E673 VanDerWaalsContact SG-O 3.39Å
674R83.1Confident74.6Confident161 Ų16198.1 Ų98.161%0.60850%0.504SS*.THydrogen-bonded Turntrans-114.18.6176.9-65.7-173.9178.9-176.6-1.4113.8I651 G672 T676I651-R674 PolarHBondContact N-O 3Å; I651-R674 VanDerWaalsContact N-O 3.12Å; G672-R674 PolarHBondContact O-N 2.68Å; G672-R674 VanDerWaalsContact O-N 3.14Å; R674-T676 VanDerWaalsContact C-N 3.31Å; R674-T676 HydrophobicContact CB-CG2 4.14Å; R674-T676 PolarHBondContact O-N 3.43Å
675C86.1Confident72.6Confident0 Ų0107 Ų1070%054%0.542CS..SBendtrans58.239.8-175.5-48.70000113.6N652 C666 F670 T671 G672N652-C675 HydrophobicContact CB-CB 4.23Å; N652-C675 PolarHBondContact ND2-O 3.42Å; N652-C675 VanDerWaalsContact ND2-O 3.08Å; N652-C675 WeakPolarHBondContact O-CB 3.01Å; C666-C675 WeakPolarHBondContact CA-SG 3.42Å; C666-C675 HydrophobicContact CB-CB 3.67Å; C666-C675 WeakPolarHBondContact CB-SG 3.37Å; C666-C675 PolarHBondContact N-SG 3.31Å; C666-C675 WeakPolarHBondContact SG-CA 3.39Å; C666-C675 WeakPolarHBondContact SG-CB 3.26Å; C666-C675 CovalentContact SG-SG 2.04Å; C666-C675 PolarHBondContact SG-SG 3.34Å; F670-C675 HydrophobicContact CB-CB 4.33Å; T671-C675 WeakPolarHBondContact O-CA 3.32Å; G672-C675 PolarHBondContact O-N 3.02Å; G672-C675 VanDerWaalsContact O-N 3.1Å
676T82.5Confident70.4Confident76 Ų76113.1 Ų113.147%0.46657%0.571SS.*  trans-86.8-23178.744.90000113.1I651 T671 R674I651-T676 HydrophobicContact CD1-CG2 3.76Å; T671-T676 PolarHBondContact O-N 3.21Å; R674-T676 VanDerWaalsContact C-N 3.31Å; R674-T676 HydrophobicContact CB-CG2 4.14Å; R674-T676 PolarHBondContact O-N 3.43Å
677D83.2Confident68.1Low84 Ų84114.5 Ų114.545%0.44959%0.591SS.*EExtended strand (participates in β ladder)trans-97.8120-165.7-50.7-21.5000108.7F670 T671F670-D677 CarbonylContact C-O 3.48Å; F670-D677 WeakPolarHBondContact CA-O 3.48Å; T671-D677 PolarHBondContact N-O 3.04Å; T671-D677 WeakPolarHBondContact O-CB 3.5Å; T671-D677 PolarHBondContact O-N 2.69Å
678S76.6Confident65.7Low58 Ų58121.5 Ų121.541%0.40663%0.627SS.*EExtended strand (participates in β ladder)trans-85130.7176.964.50000111G669 N680G669-S678 CarbonylContact O-C 3.53Å; G669-S678 VanDerWaalsContact O-CA 3.31Å; G669-S678 WeakPolarHBondContact O-CA 3.26Å; S678-N680 PolarHBondContact O-N 3.23Å
679E68.1Low64.8Low111 Ų111121.1 Ų121.152%0.51962%0.617SS.*G310 helixtrans-63.9-11.5176.4-66.6-17714800113.2G669 T671 N681G669-E679 WeakPolarHBondContact CA-OE2 3.4Å; G669-E679 PolarHBondContact O-N 3.49Å; T671-E679 HydrophobicContact CG2-CG 3.7Å; T671-E679 VanDerWaalsContact CG2-OE1 3.28Å; T671-E679 WeakPolarHBondContact CG2-OE1 3.41Å; E679-N681 PolarHBondContact O-N 2.99Å
680N59.5Low63.8Low138 Ų138126.2 Ų126.274%0.73864%0.636SS**G310 helixtrans-77.711.6-179.3-86.9-12.7000116.1S678 F682S678-N680 PolarHBondContact O-N 3.23Å; N680-F682 VanDerWaalsContact C-N 3.35Å
681N50.5Low62.7Low143 Ų143129.4 Ų129.477%0.76566%0.655SS**G310 helixtrans-91.412.3169.6-94.6-0000114.5E679 F683E679-N681 PolarHBondContact O-N 2.99Å; N681-F683 VanDerWaalsContact C-N 3.28Å; N681-F683 PolarHBondContact O-N 2.95Å
682F46.9Very low61.5Low195 Ų195133.6 Ų133.686%0.85567%0.672SS**  trans-83.57.9174-113.7-85.6000115.3N680N680-F682 VanDerWaalsContact C-N 3.35Å
683F45.5Very low60.2Low197 Ų197139.8 Ų139.886%0.86469%0.691SS**SBendtrans-100.953.2168.5-81.8-77.7000112.2N681N681-F683 VanDerWaalsContact C-N 3.28Å; N681-F683 PolarHBondContact O-N 2.95Å
684E42.7Very low58.7Low171 Ų171136.8 Ų136.880%0.79968%0.68SS**SBendtrans-147.636.4161.7-133177-153.600113.3
685F43.9Very low57Low206 Ų206135.1 Ų135.190%0.90469%0.685SS**  trans-14659167.5-87.7-76.9000112.8
686I38.1Very low54.8Low176 Ų176145.5 Ų145.590%0.90374%0.738SS**  trans-148.3114.8154.5-50175.9000104
687G38.1Very low52.5Low65 Ų65151.3 Ų151.367%0.6776%0.76SS**  cis162.6141.3600000105.3
688H36.5Very low49.7Very low271 Ų271157.4 Ų157.4100%1.25579%0.789SS**  trans58.90161.3-82.2-72.2000121.4

Retrieved 688 of 688 residues in 1032 ms (Link to these results)

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